(3R,4R)-4-(hydroxymethyl)-1-(2,4,5-trimethoxybenzoyl)piperidin-3-ol

• ChemBase编号: 738025
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C16H23NO6/c1-21-13-7-15(23-3)14(22-2)6-11(13)16(20)17-5-4-10(9-18)12(19)8-17/h6-7,10,12,18-19H,4-5,8-9H2,1-3H3/t10-,12+/m1/s1
• InChIKey: VFKAXMDLBBEZKB-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(2,4,5-trimethoxybenzoyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(2,4,5-trimethoxybenzoyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(2,4,5-trimethoxybenzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45646217
• LogD (pH = 7.4): -0.45646214
• Log P: -0.4564621
• 摩尔折射率: 84.1244 cm^3
• 极化性: 32.367466 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: 0.25
• LOG S: -1.79
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 5