N-[(1-benzylpiperidin-3-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide

• ChemBase ID: 592233
• Molecular Formular: C23H27ClN2O
• Molecular Mass: 382.92628
• Monoisotopic Mass: 382.18119117
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2ccccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H27ClN2O/c24-21-10-8-20(9-11-21)23(12-13-23)22(27)25-15-19-7-4-14-26(17-19)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12-17H2,(H,25,27)
• InChIKey: ZNVFZCIQHPMDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-3-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-3-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
• Synonyms: N-[(1-benzyl-3-piperidinyl)methyl]-1-(4-chlorophenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3203565
• LogD (pH = 7.4): 2.9145024
• Log P: 4.5204835
• Molar Refractivity: 110.9455 cm^3
• Polarizability: 43.319424 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.21
• LOG S: -5.06
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6