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

• ChemBase编号: 789450
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)NCc1ccc(cc1)OC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C18H28N2O4/c1-23-11-9-18(14-21)8-3-10-20(13-18)17(22)19-12-15-4-6-16(24-2)7-5-15/h4-7,21H,3,8-14H2,1-2H3,(H,19,22)
• InChIKey: PEPAAYHIFPKNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.78688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83758116
• LogD (pH = 7.4): 0.8375814
• Log P: 0.8375814
• 摩尔折射率: 92.9758 cm^3
• 极化性: 36.042152 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.51
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7