N-cyclopropyl-1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 512067
• Molecular Formular: C23H35N3O
• Molecular Mass: 369.5435
• Monoisotopic Mass: 369.27801276
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(c(cc3)C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(c(c1)C)C)NC1CC1
• InChI: InChI=1S/C23H35N3O/c1-17-5-6-19(14-18(17)2)15-25-12-9-22(10-13-25)26-11-3-4-20(16-26)23(27)24-21-7-8-21/h5-6,14,20-22H,3-4,7-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: UWMJOLMIBWDKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(3,4-dimethylbenzyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.906641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1351538
• LogD (pH = 7.4): 0.19175749
• Log P: 3.0796075
• Molar Refractivity: 112.2922 cm^3
• Polarizability: 43.571674 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -3.38
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5