N-cyclopentyl-4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 389541
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(CC2)NCCc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)CCNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H35N3O2/c1-31-25-8-4-5-20(19-25)13-16-27-22-14-17-29(18-15-22)24-11-9-21(10-12-24)26(30)28-23-6-2-3-7-23/h4-5,8-12,19,22-23,27H,2-3,6-7,13-18H2,1H3,(H,28,30)
• InChIKey: APVZCEZDUYHVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[2-(3-methoxyphenyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7849133
• LogD (pH = 7.4): 1.4037908
• Log P: 4.009529
• 摩尔折射率: 126.8621 cm^3
• 极化性: 48.510143 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 4.06
• LOG S: -6.02
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7