N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 528894
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: C(=O)(Nc1ccc(N2CCC(NC(Cc3cnccc3)C)CC2)cc1)C1CCCC1
• Canonical SMILES: CC(Cc1cccnc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C25H34N4O/c1-19(17-20-5-4-14-26-18-20)27-23-12-15-29(16-13-23)24-10-8-22(9-11-24)28-25(30)21-6-2-3-7-21/h4-5,8-11,14,18-19,21,23,27H,2-3,6-7,12-13,15-17H2,1H3,(H,28,30)
• InChIKey: ANKAIHCCFIHLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6104729
• LogD (pH = 7.4): 1.269611
• Log P: 3.8437288
• 摩尔折射率: 123.7367 cm^3
• 极化性: 47.14695 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 3.06
• LOG S: -5.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7