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

• ChemBase编号: 380867
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: N1(c2c(C#N)cccn2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C#N)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H19F2N3O/c20-16-5-4-14(17(21)9-16)10-19(13-25)6-2-8-24(12-19)18-15(11-22)3-1-7-23-18/h1,3-5,7,9,25H,2,6,8,10,12-13H2
• InChIKey: CRROJHHVDPFORL-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-carbonitrile
• IUPAC传统名: 2-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.059552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.489599
• LogD (pH = 7.4): 3.4905045
• Log P: 3.4905162
• 摩尔折射率: 92.28 cm^3
• 极化性: 34.068645 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: 2.94
• LOG S: -4.48
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4