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

• ChemBase编号: 756489
• 分子式: C22H22ClNO2
• 平均质量: 367.86858
• 单一同位素质量: 367.13390663
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C#Cc1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H22ClNO2/c23-20-9-5-4-8-19(20)16-22(17-25)12-14-24(15-13-22)21(26)11-10-18-6-2-1-3-7-18/h1-9,25H,12-17H2
• InChIKey: ZXUSFILWTPMXLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.131692
• LogD (pH = 7.4): 4.131692
• Log P: 4.131692
• 摩尔折射率: 102.5051 cm^3
• 极化性: 40.11251 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.08
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5