(3R,4R)-1-(2,4-difluoro-3-methoxybenzoyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 514903
• 分子式: C14H17F2NO4
• 平均质量: 301.2858864
• 单一同位素质量: 301.11256447
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(c(c(cc1)F)OC)F
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(c(c1F)OC)F
• InChI: InChI=1S/C14H17F2NO4/c1-21-13-10(15)3-2-9(12(13)16)14(20)17-5-4-8(7-18)11(19)6-17/h2-3,8,11,18-19H,4-7H2,1H3/t8-,11+/m1/s1
• InChIKey: APNGCGXIYPNLPM-KCJUWKMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14428428
• LogD (pH = 7.4): 0.14428426
• Log P: 0.14428431
• 摩尔折射率: 71.6308 cm^3
• 极化性: 26.82131 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -0.89
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3