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

• ChemBase编号: 371230
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)C#CC(O)(C)C)CC(C)C
• InChI: InChI=1S/C22H31NO3/c1-17(2)14-22(16-24)10-6-12-23(15-22)20(25)19-8-5-7-18(13-19)9-11-21(3,4)26/h5,7-8,13,17,24,26H,6,10,12,14-16H2,1-4H3
• InChIKey: KVAVVNHMVOLQBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.694071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.163609
• LogD (pH = 7.4): 3.163609
• Log P: 3.1636093
• 摩尔折射率: 102.9716 cm^3
• 极化性: 40.183323 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: 1.83
• LOG S: -5.19
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5