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

• ChemBase编号: 430811
• 分子式: C25H28ClNO3
• 平均质量: 425.94772
• 单一同位素质量: 425.17577144
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H28ClNO3/c1-24(2,30)13-11-19-7-9-21(10-8-19)23(29)27-14-4-12-25(17-27,18-28)16-20-5-3-6-22(26)15-20/h3,5-10,15,28,30H,4,12,14,16-18H2,1-2H3
• InChIKey: ZUWPYBOUHIZIEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.16987
• LogD (pH = 7.4): 4.16987
• Log P: 4.16987
• 摩尔折射率: 118.7218 cm^3
• 极化性: 46.115517 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -6.61
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6