{1-[4-(hydroxymethyl)benzoyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 634705
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C17H25NO4/c1-22-10-8-17(13-20)7-2-9-18(12-17)16(21)15-5-3-14(11-19)4-6-15/h3-6,19-20H,2,7-13H2,1H3
• InChIKey: FPVRIVFRXUAXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(hydroxymethyl)benzoyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(hydroxymethyl)benzoyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[4-(hydroxymethyl)benzoyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.669175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46747345
• LogD (pH = 7.4): 0.46747366
• Log P: 0.4674737
• 摩尔折射率: 85.813 cm^3
• 极化性: 32.78662 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: -0.92
• LOG S: -0.66
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6