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

• ChemBase编号: 855109
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: N1(c2c(C#N)cccn2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C#N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN3O/c20-17-6-1-4-15(10-17)11-19(14-24)7-3-9-23(13-19)18-16(12-21)5-2-8-22-18/h1-2,4-6,8,10,24H,3,7,9,11,13-14H2
• InChIKey: DZYWGLQVADDMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[3-(3-chlorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.059692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.80824
• LogD (pH = 7.4): 3.8091455
• Log P: 3.809157
• 摩尔折射率: 96.652 cm^3
• 极化性: 36.56389 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: 3.4
• LOG S: -4.86
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4