N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 658900
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)Cc1cccs1
• InChI: InChI=1S/C16H18N4O3S/c21-14-10-20(15(22)8-11-2-1-7-24-11)6-3-12(14)19-16(23)13-9-17-4-5-18-13/h1-2,4-5,7,9,12,14,21H,3,6,8,10H2,(H,19,23)/t12-,14-/m1/s1
• InChIKey: CMNYDKDGFITQLH-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(2-thienylacetyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69130564
• LogD (pH = 7.4): -0.6913057
• Log P: -0.6913054
• 摩尔折射率: 87.7785 cm^3
• 极化性: 33.715054 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.78
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4