N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 368574
• 分子式: C15H15ClN4O3S
• 平均质量: 366.8226
• 单一同位素质量: 366.05533904
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C15H15ClN4O3S/c16-13-2-1-12(24-13)15(23)20-6-3-9(11(21)8-20)19-14(22)10-7-17-4-5-18-10/h1-2,4-5,7,9,11,21H,3,6,8H2,(H,19,22)/t9-,11-/m1/s1
• InChIKey: NADIHGJUAFPUHR-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.098569624
• LogD (pH = 7.4): 0.09856957
• Log P: 0.09856989
• 摩尔折射率: 87.6918 cm^3
• 极化性: 33.704613 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.34
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3