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

• ChemBase编号: 857293
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-13-10-18(14-4-2-3-5-15(14)23-13)25-9-6-16(19(26)12-25)24-20(27)17-11-21-7-8-22-17/h2-5,7-8,10-11,16,19,26H,6,9,12H2,1H3,(H,24,27)/t16-,19-/m1/s1
• InChIKey: GBQSYYNLTYKFCI-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.501404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2749171
• LogD (pH = 7.4): -0.6709645
• Log P: 0.51472414
• 摩尔折射率: 100.9068 cm^3
• 极化性: 39.57581 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3