N-methyl-1-[(4-methylphenyl)amino]-N-(piperidin-3-ylmethyl)cyclopentane-1-carboxamide

• ChemBase ID: 404722
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: C(=O)(C1(Nc2ccc(cc2)C)CCCC1)N(CC1CNCCC1)C
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N(CC1CCCNC1)C
• InChI: InChI=1S/C20H31N3O/c1-16-7-9-18(10-8-16)22-20(11-3-4-12-20)19(24)23(2)15-17-6-5-13-21-14-17/h7-10,17,21-22H,3-6,11-15H2,1-2H3
• InChIKey: MINZQGIUCRZRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[(4-methylphenyl)amino]-N-(piperidin-3-ylmethyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-methyl-1-[(4-methylphenyl)amino]-N-(piperidin-3-ylmethyl)cyclopentane-1-carboxamide
• Synonyms: N-methyl-1-[(4-methylphenyl)amino]-N-(piperidin-3-ylmethyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.114315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42203787
• LogD (pH = 7.4): 0.12363133
• Log P: 2.806603
• Molar Refractivity: 100.3218 cm^3
• Polarizability: 38.459763 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.07
• LOG S: -4.22
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5