N-{4-[4-(cyclopentylamino)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide

• ChemBase编号: 372951
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC3CCCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NC1CCCC1
• InChI: InChI=1S/C25H33N3O/c1-18-7-12-24(19(2)17-18)25(29)27-21-8-10-23(11-9-21)28-15-13-22(14-16-28)26-20-5-3-4-6-20/h7-12,17,20,22,26H,3-6,13-16H2,1-2H3,(H,27,29)
• InChIKey: LYQPVZSOXQZLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(cyclopentylamino)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide
• IUPAC传统名: N-{4-[4-(cyclopentylamino)piperidin-1-yl]phenyl}-2,4-dimethylbenzamide
• 别名: N-{4-[4-(cyclopentylamino)-1-piperidinyl]phenyl}-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.94353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9562551
• LogD (pH = 7.4): 2.2389472
• Log P: 5.1984773
• 摩尔折射率: 122.6721 cm^3
• 极化性: 46.117302 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.3
• LOG S: -6.14
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5