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

• ChemBase编号: 537616
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: N1(c2ncc(C#N)cc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)C#N)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H19F2N3O/c20-16-4-3-15(17(21)8-16)9-19(13-25)6-1-7-24(12-19)18-5-2-14(10-22)11-23-18/h2-5,8,11,25H,1,6-7,9,12-13H2
• InChIKey: ZXVDZBIRGXWYOV-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-3-carbonitrile
• IUPAC传统名: 6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.059553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4900565
• LogD (pH = 7.4): 3.4905102
• Log P: 3.4905162
• 摩尔折射率: 92.28 cm^3
• 极化性: 34.066776 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.68
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4