N-[(4-methoxyphenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide

• ChemBase编号: 400926
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-20-11-9-18(10-12-20)15-23-22(26)24-13-5-8-19(16-24)21(25)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3,(H,23,26)
• InChIKey: XBORLVMYRXZNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
• 别名: N-(4-methoxybenzyl)-3-(phenylacetyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.88892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2669795
• LogD (pH = 7.4): 3.2669797
• Log P: 3.2669797
• 摩尔折射率: 105.4094 cm^3
• 极化性: 40.696735 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: 2.98
• LOG S: -4.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6