(3S,4R)-N-[(2-fluorophenyl)methyl]-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 664906
• 分子式: C14H19FN2O3
• 平均质量: 282.3106632
• 单一同位素质量: 282.1379707
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C14H19FN2O3/c15-12-4-2-1-3-10(12)7-16-14(20)17-6-5-11(9-18)13(19)8-17/h1-4,11,13,18-19H,5-9H2,(H,16,20)/t11-,13-/m1/s1
• InChIKey: PJIAEQRLYOSQBA-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-[(2-fluorophenyl)methyl]-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-[(2-fluorophenyl)methyl]-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: (3S*,4R*)-N-(2-fluorobenzyl)-3-hydroxy-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.059858
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.0803172
• LogD (pH = 7.4): -0.08031724
• Log P: -0.08031715
• 摩尔折射率: 72.4667 cm^3
• 极化性: 27.654856 Å^3
• 极化表面积: 72.8 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: 3
• 质子供体: 3
• Log P: -0.08
• LOG S: -2.5
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3