N-butyl-3-cyclopentaneamido-4-methyl-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 526359
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N(Cc1cnccc1)CCCC)c1cc(NC(=O)C2CCCC2)c(cc1)C
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)NC(=O)C1CCCC1)C)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c1-3-4-14-27(17-19-8-7-13-25-16-19)24(29)21-12-11-18(2)22(15-21)26-23(28)20-9-5-6-10-20/h7-8,11-13,15-16,20H,3-6,9-10,14,17H2,1-2H3,(H,26,28)
• InChIKey: LHBKETLYUGIRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-cyclopentaneamido-4-methyl-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-butyl-3-cyclopentaneamido-4-methyl-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-butyl-3-[(cyclopentylcarbonyl)amino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4497395
• LogD (pH = 7.4): 4.5209937
• Log P: 4.522003
• Molar Refractivity: 117.7645 cm^3
• Polarizability: 44.341278 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -3.92
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8