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

• ChemBase编号: 321569
• 分子式: C25H30ClNO2
• 平均质量: 411.9642
• 单一同位素质量: 411.19650689
• SMILES: C(#Cc1ccc(CN2CCC(Cc3ccc(Cl)cc3)(CC2)CO)cc1)C(O)(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H30ClNO2/c1-24(2,29)12-11-20-3-5-22(6-4-20)18-27-15-13-25(19-28,14-16-27)17-21-7-9-23(26)10-8-21/h3-10,28-29H,13-19H2,1-2H3
• InChIKey: COHMHNVOHYJYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5679457
• LogD (pH = 7.4): 3.2421136
• Log P: 4.657367
• 摩尔折射率: 118.5467 cm^3
• 极化性: 46.574844 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.69
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7