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

• ChemBase编号: 565737
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C18H27NO4/c1-23-11-3-9-18(14-21)8-2-10-19(13-18)17(22)16-6-4-15(12-20)5-7-16/h4-7,20-21H,2-3,8-14H2,1H3
• InChIKey: YYFPVUJOZXHWBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.670713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91204214
• LogD (pH = 7.4): 0.9120423
• Log P: 0.9120423
• 摩尔折射率: 90.414 cm^3
• 极化性: 34.62373 Å^3
• 极化表面积: 70.0 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: -0.73
• LOG S: -0.92
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7