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

• ChemBase编号: 697012
• 分子式: C22H24ClNO
• 平均质量: 353.88506
• 单一同位素质量: 353.15464207
• SMILES: C(#Cc1ccccc1)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)CC#Cc1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H24ClNO/c23-21-11-5-4-10-20(21)17-22(18-25)12-15-24(16-13-22)14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,25H,12-18H2
• InChIKey: UDJYOHAOZDLXAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4653828
• LogD (pH = 7.4): 4.1926165
• Log P: 4.7275653
• 摩尔折射率: 102.6738 cm^3
• 极化性: 40.447887 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.79
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6