1-(2-methoxyacetyl)-N-[(2-phenylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 380926
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)COC)CCC(C(=O)NCc2c(c3ccccc3)cccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-16-21(25)24-13-11-18(12-14-24)22(26)23-15-19-9-5-6-10-20(19)17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,23,26)
• InChIKey: PYKPSJIJAQXZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[(2-phenylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[(2-phenylphenyl)methyl]piperidine-4-carboxamide
• 别名: N-(biphenyl-2-ylmethyl)-1-(methoxyacetyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7499075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1044848
• LogD (pH = 7.4): 2.1044848
• Log P: 2.1044848
• 摩尔折射率: 105.5623 cm^3
• 极化性: 42.076088 Å^3
• 极化表面积: 58.64 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: 1.52
• LOG S: -3.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6