N-{4-[4-(cyclopentylamino)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide

• ChemBase ID: 372951
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC3CCCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NC1CCCC1
• InChI: InChI=1S/C25H33N3O/c1-18-7-12-24(19(2)17-18)25(29)27-21-8-10-23(11-9-21)28-15-13-22(14-16-28)26-20-5-3-4-6-20/h7-12,17,20,22,26H,3-6,13-16H2,1-2H3,(H,27,29)
• InChIKey: LYQPVZSOXQZLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(cyclopentylamino)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide
• IUPAC Traditional name: N-{4-[4-(cyclopentylamino)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide
• Synonyms: N-{4-[4-(cyclopentylamino)-1-piperidinyl]phenyl}-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.94353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9562551
• LogD (pH = 7.4): 2.2389472
• Log P: 5.1984773
• Molar Refractivity: 122.6721 cm^3
• Polarizability: 46.117302 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.3
• LOG S: -6.14
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5