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

• ChemBase编号: 379065
• 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(Cc3ncccc3)C)CC2)cc1)C1CCCC1
• Canonical SMILES: CC(Cc1ccccn1)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C25H34N4O/c1-19(18-23-8-4-5-15-26-23)27-22-13-16-29(17-14-22)24-11-9-21(10-12-24)28-25(30)20-6-2-3-7-20/h4-5,8-12,15,19-20,22,27H,2-3,6-7,13-14,16-18H2,1H3,(H,28,30)
• InChIKey: AFLXNQCOBYTVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[1-(pyridin-2-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[1-(pyridin-2-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[1-methyl-2-(2-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): 0.6430336
• LogD (pH = 7.4): 1.4228438
• Log P: 3.873552
• 摩尔折射率: 123.1589 cm^3
• 极化性: 47.147545 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: -5.5
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7