N-[3-({[3-(pyridin-4-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 588267
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1cc(NC(=O)NCCCc2ccncc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCCc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c26-20(17-6-1-2-7-17)24-18-8-3-9-19(15-18)25-21(27)23-12-4-5-16-10-13-22-14-11-16/h3,8-11,13-15,17H,1-2,4-7,12H2,(H,24,26)(H2,23,25,27)
• InChIKey: YQFWKBSAIDETHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(pyridin-4-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[3-(pyridin-4-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-[3-({[(3-pyridin-4-ylpropyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.163975
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.131061
• LogD (pH = 7.4): 3.2460172
• Log P: 3.2477612
• 摩尔折射率: 107.7703 cm^3
• 极化性: 40.235996 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.15
• LOG S: -3.26
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7