1-[3-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 556468
• 分子式: C22H26ClNO2
• 平均质量: 371.90034
• 单一同位素质量: 371.16520676
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc(c1)C(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H26ClNO2/c1-17(26)19-7-4-5-18(13-19)15-24-11-9-22(16-25,10-12-24)14-20-6-2-3-8-21(20)23/h2-8,13,25H,9-12,14-16H2,1H3
• InChIKey: JIQBAWHYDGWYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.050253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5322437
• LogD (pH = 7.4): 3.2635393
• Log P: 3.8113687
• 摩尔折射率: 107.4447 cm^3
• 极化性: 41.58896 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.56
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6