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

• ChemBase编号: 344520
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: N1(c2nccc(C#N)c2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C#N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN3O/c20-17-4-1-3-15(9-17)11-19(14-24)6-2-8-23(13-19)18-10-16(12-21)5-7-22-18/h1,3-5,7,9-10,24H,2,6,8,11,13-14H2
• InChIKey: ABTTWDQHAMWJIH-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-4-carbonitrile
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-[3-(3-chlorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8089664
• LogD (pH = 7.4): 3.8091545
• Log P: 3.809157
• 摩尔折射率: 96.652 cm^3
• 极化性: 36.561897 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: 3.12
• LOG S: -4.62
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4