ethyl 1-(1-methylpiperidine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 396396
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1N(C)CCCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C24H36N2O3/c1-3-29-23(28)24(14-9-12-20-10-5-4-6-11-20)15-18-26(19-16-24)22(27)21-13-7-8-17-25(21)2/h4-6,10-11,21H,3,7-9,12-19H2,1-2H3
• InChIKey: QADHOKXPHAWPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-methylpiperidine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1-methylpiperidine-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(1-methyl-2-piperidinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5353332
• LogD (pH = 7.4): 3.295445
• Log P: 3.9702215
• Molar Refractivity: 115.8742 cm^3
• Polarizability: 45.44294 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.16
• LOG S: -3.28
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6