4-[4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 635565
• 分子式: C24H28ClNO2
• 平均质量: 397.93762
• 单一同位素质量: 397.18085682
• SMILES: C(#CCCO)c1ccc(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C24H28ClNO2/c25-23-7-2-1-6-22(23)17-24(19-28)12-14-26(15-13-24)18-21-10-8-20(9-11-21)5-3-4-16-27/h1-2,6-11,27-28H,4,12-19H2
• InChIKey: BQQBISBTJGPAHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1927214
• LogD (pH = 7.4): 2.8841596
• Log P: 4.2488766
• 摩尔折射率: 114.2447 cm^3
• 极化性: 44.73495 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.46
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8