N-[(3R,4R)-3-hydroxy-1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 864072
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C17H19N5O3/c1-11-3-2-4-13(20-11)17(25)22-8-5-12(15(23)10-22)21-16(24)14-9-18-6-7-19-14/h2-4,6-7,9,12,15,23H,5,8,10H2,1H3,(H,21,24)/t12-,15-/m1/s1
• InChIKey: XKSSZDPTPVPTHH-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(6-methylpyridin-2-yl)carbonyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2848912
• LogD (pH = 7.4): -1.2848054
• Log P: -1.2848041
• 摩尔折射率: 88.8998 cm^3
• 极化性: 33.852158 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.8
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 3