1-(6-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 723334
• 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)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(cn1)C(=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN2O2/c1-15(25)17-4-7-19(22-13-17)23-10-8-20(14-24,9-11-23)12-16-2-5-18(21)6-3-16/h2-7,13,24H,8-12,14H2,1H3
• InChIKey: JQONPQRPJAEJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-{6-[4-(4-chlorobenzyl)-4-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.051773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2142255
• LogD (pH = 7.4): 3.3526895
• Log P: 3.3548007
• 摩尔折射率: 101.4872 cm^3
• 极化性: 38.464886 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: 3.52
• LOG S: -4.82
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5