3-(hydroxymethyl)-3-(2-methoxyethyl)-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 713843
• 分子式: C13H26N2O3
• 平均质量: 258.35714
• 单一同位素质量: 258.1943427
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)NC(C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)NC(C)C
• InChI: InChI=1S/C13H26N2O3/c1-11(2)14-12(17)15-7-4-5-13(9-15,10-16)6-8-18-3/h11,16H,4-10H2,1-3H3,(H,14,17)
• InChIKey: HIPHQZNSYCGABV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.933564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.044161778
• LogD (pH = 7.4): 0.044162497
• Log P: 0.04416252
• 摩尔折射率: 71.0674 cm^3
• 极化性: 27.625122 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5