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

• ChemBase编号: 363553
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)CCc2c(F)cccc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c21-15-6-2-1-5-14(15)8-9-19(26)24-12-10-16(18(25)13-24)23-20(27)17-7-3-4-11-22-17/h1-7,11,16,18,25H,8-10,12-13H2,(H,23,27)/t16-,18-/m1/s1
• InChIKey: HVFIYRVSBIKHBM-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2007391
• LogD (pH = 7.4): 1.200756
• Log P: 1.2007563
• 摩尔折射率: 97.8629 cm^3
• 极化性: 37.403576 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.73
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5