1-(6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 736213
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O2/c1-15(25)17-6-7-19(22-12-17)23-9-3-8-20(13-23,14-24)11-16-4-2-5-18(21)10-16/h2,4-7,10,12,24H,3,8-9,11,13-14H2,1H3
• InChIKey: OXKCHGGCASHHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-{6-[3-(3-chlorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.0197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3717859
• LogD (pH = 7.4): 3.5086262
• Log P: 3.5107083
• 摩尔折射率: 101.3332 cm^3
• 极化性: 38.467552 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.8
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5