N-[2-(3-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 356199
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cc(OC)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O4/c1-28-20-7-3-5-17(13-20)11-12-24-23(27)19-9-10-22(26)25(16-19)15-18-6-4-8-21(14-18)29-2/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H,24,27)
• InChIKey: YNLNLJHXGGACPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[2-(3-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.376104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3062856
• LogD (pH = 7.4): 2.3062859
• Log P: 2.3062859
• 摩尔折射率: 111.467 cm^3
• 极化性: 43.21655 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6