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

• ChemBase编号: 570411
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)F)F)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O2/c19-14-4-3-13(15(20)8-14)10-23-7-5-16(17(24)11-23)22-18(25)12-2-1-6-21-9-12/h1-4,6,8-9,16-17,24H,5,7,10-11H2,(H,22,25)/t16-,17-/m1/s1
• InChIKey: SVZDGUPMNPNECG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.029094938
• LogD (pH = 7.4): 1.1106776
• Log P: 1.1762782
• 摩尔折射率: 89.4698 cm^3
• 极化性: 33.72413 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: 0.77
• LOG S: -2.39
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4