N-(2,5-dimethoxyphenyl)-4-methoxy-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 646124
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)OC)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCC(CC1)(OC)c1ccccc1)OC
• InChI: InChI=1S/C21H26N2O4/c1-25-17-9-10-19(26-2)18(15-17)22-20(24)23-13-11-21(27-3,12-14-23)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H,22,24)
• InChIKey: GWOSTSWLUXSFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-4-methoxy-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-4-methoxy-4-phenylpiperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-4-methoxy-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6188478
• LogD (pH = 7.4): 2.618825
• Log P: 2.618848
• 摩尔折射率: 105.2952 cm^3
• 极化性: 40.14165 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.69
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5