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

• ChemBase编号: 608053
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H19N5O3/c1-11(23)12-2-3-16(20-8-12)22-7-4-13(15(24)10-22)21-17(25)14-9-18-5-6-19-14/h2-3,5-6,8-9,13,15,24H,4,7,10H2,1H3,(H,21,25)/t13-,15-/m1/s1
• InChIKey: QFQIZTWNVAUWHE-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(5-acetylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.499712
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.97332346
• LogD (pH = 7.4): -0.84185433
• Log P: -0.83986807
• 摩尔折射率: 90.9534 cm^3
• 极化性: 34.11186 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.42
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 4