4-(hydroxymethyl)-1-(2,3,4-trimethoxybenzoyl)piperidin-4-ol

• ChemBase编号: 644564
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C16H23NO6/c1-21-12-5-4-11(13(22-2)14(12)23-3)15(19)17-8-6-16(20,10-18)7-9-17/h4-5,18,20H,6-10H2,1-3H3
• InChIKey: CXPVYLSKWUIQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(2,3,4-trimethoxybenzoyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(2,3,4-trimethoxybenzoyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(2,3,4-trimethoxybenzoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6500493
• LogD (pH = 7.4): -0.65004945
• Log P: -0.65004927
• 摩尔折射率: 84.2256 cm^3
• 极化性: 32.369743 Å^3
• 极化表面积: 88.46 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: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.95
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 5