N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 705776
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-24-16-5-3-2-4-13(16)22-18(24)12-25-9-6-14(17(26)11-25)23-19(27)15-10-20-7-8-21-15/h2-5,7-8,10,14,17,26H,6,9,11-12H2,1H3,(H,23,27)/t14-,17-/m1/s1
• InChIKey: UDHIAOIPVNANSI-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5360184
• LogD (pH = 7.4): -0.42939678
• Log P: -0.3578471
• 摩尔折射率: 99.6423 cm^3
• 极化性: 39.51259 Å^3
• 极化表面积: 96.17 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: 0.63
• LOG S: -2.41
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4