4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase编号: 608581
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: C(=O)(c1ccc(N2CCC(NC(c3cc4c(cc(cc4)OC)cc3)C)CC2)cc1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC1CCN(CC1)c1ccc(cc1)C(=O)N(C)C)C
• InChI: InChI=1S/C27H33N3O2/c1-19(21-5-6-23-18-26(32-4)12-9-22(23)17-21)28-24-13-15-30(16-14-24)25-10-7-20(8-11-25)27(31)29(2)3/h5-12,17-19,24,28H,13-16H2,1-4H3
• InChIKey: HTCISJZIUQTPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC传统名: 4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• 别名: 4-(4-{[1-(6-methoxy-2-naphthyl)ethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7830904
• LogD (pH = 7.4): 1.5731219
• Log P: 3.995894
• 摩尔折射率: 131.4596 cm^3
• 极化性: 51.333397 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5