3-chloro-4-fluoro-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 442407
• 分子式: C14H14ClFN2O2S
• 平均质量: 328.7895632
• 单一同位素质量: 328.0448546
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: O[C@@H]1CCNC[C@H]1NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C14H14ClFN2O2S/c15-12-11-7(16)2-1-3-10(11)21-13(12)14(20)18-8-6-17-5-4-9(8)19/h1-3,8-9,17,19H,4-6H2,(H,18,20)/t8-,9-/m1/s1
• InChIKey: JJNHBGCUFYDGIV-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.432544
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2573606
• LogD (pH = 7.4): 0.249145
• Log P: 1.7562366
• 摩尔折射率: 79.432 cm^3
• 极化性: 31.619034 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2