4-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide

• ChemBase编号: 379373
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(CC2)NCCc2cc(c(cc2)OC)OC)cc1
• Canonical SMILES: COc1cc(CCNC2CCN(CC2)c2ccc(cc2)C(=O)NC(c2ccccc2)C)ccc1OC
• InChI: InChI=1S/C30H37N3O3/c1-22(24-7-5-4-6-8-24)32-30(34)25-10-12-27(13-11-25)33-19-16-26(17-20-33)31-18-15-23-9-14-28(35-2)29(21-23)36-3/h4-14,21-22,26,31H,15-20H2,1-3H3,(H,32,34)
• InChIKey: NFHUFBAHIMXXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.772096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4138283
• LogD (pH = 7.4): 2.0369308
• Log P: 4.638204
• 摩尔折射率: 145.9435 cm^3
• 极化性: 55.82718 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.61
• LOG S: -6.66
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8