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

• ChemBase编号: 472290
• 分子式: C26H31NO3
• 平均质量: 405.52924
• 单一同位素质量: 405.23039386
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C26H31NO3/c1-25(2,30)15-12-22-10-6-11-23(18-22)24(29)27-17-7-14-26(19-27,20-28)16-13-21-8-4-3-5-9-21/h3-6,8-11,18,28,30H,7,13-14,16-17,19-20H2,1-2H3
• InChIKey: UCPZBDLKNWVMCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.694066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.010394
• LogD (pH = 7.4): 4.010394
• Log P: 4.010394
• 摩尔折射率: 118.518 cm^3
• 极化性: 46.02413 Å^3
• 极化表面积: 60.77 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: 2.32
• LOG S: -6.51
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7