6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 504482
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: N1(c2nc(C#N)ccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H19F2N3O/c20-15-6-5-14(17(21)9-15)10-19(13-25)7-2-8-24(12-19)18-4-1-3-16(11-22)23-18/h1,3-6,9,25H,2,7-8,10,12-13H2
• InChIKey: GZVGJBDORPVASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• LogD (pH = 5.5): 3.8760624
• LogD (pH = 7.4): 3.8763626
• Log P: 3.8763664
• 摩尔折射率: 91.908 cm^3
• 极化性: 34.072544 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.059553
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.77
• LOG S: -4.33
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1