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

• ChemBase编号: 372360
• 分子式: C25H28ClNO3
• 平均质量: 425.94772
• 单一同位素质量: 425.17577144
• SMILES: C(=O)(N1CCC(Cc2ccc(Cl)cc2)(CC1)CO)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H28ClNO3/c1-24(2,30)12-11-19-3-7-21(8-4-19)23(29)27-15-13-25(18-28,14-16-27)17-20-5-9-22(26)10-6-20/h3-10,28,30H,13-18H2,1-2H3
• InChIKey: RHDUGLFZKOSERB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.5
• LOG S: -6.49
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 4.0139623
• LogD (pH = 7.4): 4.0139623
• Log P: 4.0139627
• 摩尔折射率: 118.8758 cm^3
• 极化性: 46.036976 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.692103
• 质子受体: 3
• 质子供体: 2