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

• ChemBase编号: 404223
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(c(nc2c1cccc2)C)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H22N6O2/c1-13-18(24-15-5-3-2-4-14(15)23-13)11-26-9-6-16(19(27)12-26)25-20(28)17-10-21-7-8-22-17/h2-5,7-8,10,16,19,27H,6,9,11-12H2,1H3,(H,25,28)/t16-,19-/m1/s1
• InChIKey: QCMKIXHRKCLAQZ-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504036
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7704184
• LogD (pH = 7.4): -0.5105825
• Log P: -0.40227318
• 摩尔折射率: 101.9698 cm^3
• 极化性: 40.92404 Å^3
• 极化表面积: 104.13 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: 7
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.9
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4