3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

• ChemBase ID: 130630
• Molecular Formular: C36H40ClN3O6
• Molecular Mass: 646.1723
• Monoisotopic Mass: 645.2605637
• SMILES: CC1=C([C@H](C(=C(N1)C)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-])C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C.Cl
• InChI: InChI=1S/C36H39N3O6.ClH/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29;/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3;1H/t33-;/m1./s1
• InChIKey: MHOSUIMBPQVOEU-MGDILKBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
• Synonyms: R-(-)-Niguldipine hydrochloride; R-(-)-尼古地平 盐酸盐

Database IDs

• CAS Number: 113145-70-3
• MDL Number: MFCD00905004
• PubChem SID: 162224908
• PubChem CID: 6918096

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.93182
• LogD (pH = 7.4): 3.4240158
• Log P: 5.5991387
• Molar Refractivity: 186.8993 cm^3
• Polarizability: 66.689835 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: methanol: soluble
• Apperance: pale yellow
• Optical Rotation: [α]23/D -12.5°, c = 0.14 in methanol(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - N162

Biochem/physiol Actions
活性较低的对映体
Caution
感光性。塑料对其有强吸附性。