N-[(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 535920
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2nc3c(cc(cc3)F)cc2)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H20FN5O2/c21-14-2-4-16-13(9-14)1-3-15(24-16)11-26-8-5-17(19(27)12-26)25-20(28)18-10-22-6-7-23-18/h1-4,6-7,9-10,17,19,27H,5,8,11-12H2,(H,25,28)/t17-,19-/m1/s1
• InChIKey: XAWFLRHNMVCWIQ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(6-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.95779794
• LogD (pH = 7.4): 0.32528186
• Log P: 0.4408807
• 摩尔折射率: 100.1236 cm^3
• 极化性: 39.71156 Å^3
• 极化表面积: 91.24 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: -0.02
• LOG S: -3.27
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4