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

• ChemBase编号: 526359
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-butyl-3-cyclopentaneamido-4-methyl-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-butyl-3-cyclopentaneamido-4-methyl-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-butyl-3-[(cyclopentylcarbonyl)amino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.79103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4497395
• LogD (pH = 7.4): 4.5209937
• Log P: 4.522003
• 摩尔折射率: 117.7645 cm^3
• 极化性: 44.341278 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8