2-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 601691
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(c(C(=O)N)cccn1)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)N)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O2/c20-14-5-4-13(16(21)9-14)10-19(12-25)6-2-8-24(11-19)18-15(17(22)26)3-1-7-23-18/h1,3-5,7,9,25H,2,6,8,10-12H2,(H2,22,26)
• InChIKey: WIEWDOLJSTXKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.726425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3369732
• LogD (pH = 7.4): 2.4828143
• Log P: 2.4850602
• 摩尔折射率: 95.6368 cm^3
• 极化性: 35.116783 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.49
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5