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

• ChemBase编号: 636723
• 分子式: C26H31NO4
• 平均质量: 421.52864
• 单一同位素质量: 421.22530848
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C)CCOc1ccccc1
• InChI: InChI=1S/C26H31NO4/c1-25(2,30)15-13-21-9-11-22(12-10-21)24(29)27-17-6-14-26(19-27,20-28)16-18-31-23-7-4-3-5-8-23/h3-5,7-12,28,30H,6,14,16-20H2,1-2H3
• InChIKey: LLHJBNMYWXMTBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3294942
• LogD (pH = 7.4): 3.3294942
• Log P: 3.3294945
• 摩尔折射率: 120.0106 cm^3
• 极化性: 46.77256 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -6.33
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8