N-[(3R,4R)-1-(3-fluoro-4-methoxybenzoyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 369869
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H20FN3O4/c1-27-17-3-2-13(10-14(17)20)19(26)23-9-6-15(16(24)11-23)22-18(25)12-4-7-21-8-5-12/h2-5,7-8,10,15-16,24H,6,9,11H2,1H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: WGZYCNZDDAZBNJ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22941603
• LogD (pH = 7.4): 0.23246151
• Log P: 0.23250064
• 摩尔折射率: 96.0457 cm^3
• 极化性: 36.080704 Å^3
• 极化表面积: 91.76 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: -0.06
• LOG S: -3.18
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4