N-[4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 326114
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)CCNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C29H35N3O2/c1-21-7-12-28(22(2)19-21)29(33)31-25-8-10-26(11-9-25)32-17-14-24(15-18-32)30-16-13-23-5-4-6-27(20-23)34-3/h4-12,19-20,24,30H,13-18H2,1-3H3,(H,31,33)
• InChIKey: CYBULTDJIYPFRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4697394
• LogD (pH = 7.4): 3.093438
• Log P: 5.6992383
• 摩尔折射率: 142.0897 cm^3
• 极化性: 53.357376 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.84
• LOG S: -6.83
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7