methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate

• ChemBase ID: 406131
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)OC)O)CC2)CCC(=O)OC)CCN(CC1)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C22H35N3O4/c1-23-10-12-25(13-11-23)20-8-9-24(15-17(20)4-7-22(27)29-3)16-18-14-19(28-2)5-6-21(18)26/h5-6,14,17,20,26H,4,7-13,15-16H2,1-3H3/t17-,20+/m0/s1
• InChIKey: JMPKMAKIXBEISU-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-(2-hydroxy-5-methoxybenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787567
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.229012
• LogD (pH = 7.4): -1.2209347
• Log P: 0.4789749
• Molar Refractivity: 114.5989 cm^3
• Polarizability: 44.95753 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.45
• LOG S: -0.72
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 6