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

• ChemBase编号: 534939
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H17ClN4O4/c18-11-7-10(1-2-14(11)23)17(26)22-6-3-12(15(24)9-22)21-16(25)13-8-19-4-5-20-13/h1-2,4-5,7-8,12,15,23-24H,3,6,9H2,(H,21,25)/t12-,15-/m1/s1
• InChIKey: NNKLVWCEYNNQNE-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.953837
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.29876906
• LogD (pH = 7.4): -0.8538434
• Log P: -0.28387278
• 摩尔折射率: 93.6229 cm^3
• 极化性: 35.54976 Å^3
• 极化表面积: 115.65 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: 3
• Log P: -0.59
• LOG S: -2.17
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 3