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

• ChemBase编号: 838040
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc(c(cc2)Cl)F)CC1)O)c1ccncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H19ClFN3O2/c19-14-2-1-12(9-15(14)20)10-23-8-5-16(17(24)11-23)22-18(25)13-3-6-21-7-4-13/h1-4,6-7,9,16-17,24H,5,8,10-11H2,(H,22,25)/t16-,17-/m1/s1
• InChIKey: XVGMWSNCEOOLTO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47649118
• LogD (pH = 7.4): 1.5696423
• Log P: 1.6376209
• 摩尔折射率: 94.0582 cm^3
• 极化性: 35.932335 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.69
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4