N-[(3R,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 331265
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2nc3c(F)cccc3cc2)CC1)O)c1ccncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H21FN4O2/c22-17-3-1-2-14-4-5-16(24-20(14)17)12-26-11-8-18(19(27)13-26)25-21(28)15-6-9-23-10-7-15/h1-7,9-10,18-19,27H,8,11-13H2,(H,25,28)/t18-,19-/m1/s1
• InChIKey: JNSGOHDPDSXYPR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-1-[(8-fluoroquinolin-2-yl)methyl]-3-hydroxypiperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13625762
• LogD (pH = 7.4): 1.2084885
• Log P: 1.2727028
• 摩尔折射率: 102.6525 cm^3
• 极化性: 40.59107 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.45
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4