4-ethoxy-N-(2-methoxy-5-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 411231
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N1CCC(CC1)OCC)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: CCOC1CCN(CC1)C(=O)Nc1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-3-26-18-11-13-23(14-12-18)21(24)22-19-15-17(9-10-20(19)25-2)16-7-5-4-6-8-16/h4-10,15,18H,3,11-14H2,1-2H3,(H,22,24)
• InChIKey: FHNMYFQDSVUTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-N-(2-methoxy-5-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-ethoxy-N-(2-methoxy-5-phenylphenyl)piperidine-1-carboxamide
• 别名: 4-ethoxy-N-(4-methoxybiphenyl-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.80264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1323106
• LogD (pH = 7.4): 3.1322947
• Log P: 3.1323109
• 摩尔折射率: 104.2146 cm^3
• 极化性: 40.827705 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.51
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5