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

• ChemBase编号: 429468
• 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)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C#N)Cc1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3O/c20-17-4-2-1-3-16(17)12-19(14-24)6-9-23(10-7-19)18-11-15(13-21)5-8-22-18/h1-5,8,11,24H,6-7,9-10,12,14H2
• InChIKey: YDJSEMMRYCLIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-[4-(2-chlorobenzyl)-4-(hydroxymethyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.094845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6530561
• LogD (pH = 7.4): 3.653247
• Log P: 3.6532495
• 摩尔折射率: 96.806 cm^3
• 极化性: 36.562454 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: 3.15
• LOG S: -4.65
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4