N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 576709
• 分子式: C14H17N3O2S2
• 平均质量: 323.43368
• 单一同位素质量: 323.0762188
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H17N3O2S2/c18-11-7-15-4-3-9(11)6-16-13(19)10-8-21-14(17-10)12-2-1-5-20-12/h1-2,5,8-9,11,15,18H,3-4,6-7H2,(H,16,19)/t9-,11+/m0/s1
• InChIKey: PUTGNQKHFIKUQC-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.316621
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1951888
• LogD (pH = 7.4): -1.0391215
• Log P: 0.96513563
• 摩尔折射率: 93.0981 cm^3
• 极化性: 32.41971 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.15
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4