N-[(3R,4R)-1-(2-chloro-4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 540373
• 分子式: C18H17ClFN3O3
• 平均质量: 377.7972832
• 单一同位素质量: 377.09424732
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C18H17ClFN3O3/c19-13-9-11(20)4-5-12(13)18(26)23-8-6-14(16(24)10-23)22-17(25)15-3-1-2-7-21-15/h1-5,7,9,14,16,24H,6,8,10H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: IJIXITDKZSUJOW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2-chloro-4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2-chloro-4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2-chloro-4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3800498
• LogD (pH = 7.4): 1.3800666
• Log P: 1.3800669
• 摩尔折射率: 94.0153 cm^3
• 极化性: 35.49131 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.5
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3