N-[(3R,4R)-3-hydroxy-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 321228
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(n2cncc2)cc1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H22N6O2/c27-19-13-25(9-5-17(19)24-20(28)18-11-21-6-7-23-18)12-15-1-3-16(4-2-15)26-10-8-22-14-26/h1-4,6-8,10-11,14,17,19,27H,5,9,12-13H2,(H,24,28)/t17-,19-/m1/s1
• InChIKey: BPAXTVPZOCZADX-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[4-(1H-imidazol-1-yl)benzyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1800098
• LogD (pH = 7.4): -0.9892196
• Log P: -0.1777833
• 摩尔折射率: 114.4565 cm^3
• 极化性: 40.52194 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.1
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5