3-(hydroxymethyl)-3-(2-methoxyethyl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 491435
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-23-13-10-18(15-21)9-5-12-20(14-18)17(22)19-11-8-16-6-3-2-4-7-16/h2-4,6-7,21H,5,8-15H2,1H3,(H,19,22)
• InChIKey: XTZMZUVXAFCCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-3-(2-methoxyethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-3-(2-methoxyethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-3-(2-methoxyethyl)-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.939478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2839134
• LogD (pH = 7.4): 1.2839139
• Log P: 1.2839139
• 摩尔折射率: 91.2676 cm^3
• 极化性: 35.354603 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7