2-methyl-4-{3-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 510613
• 分子式: C28H27NO3
• 平均质量: 425.51888
• 单一同位素质量: 425.19909373
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H27NO3/c1-28(2,32)15-14-20-7-5-10-24(17-20)27(31)29-16-6-11-25(19-29)26(30)23-13-12-21-8-3-4-9-22(21)18-23/h3-5,7-10,12-13,17-18,25,32H,6,11,16,19H2,1-2H3
• InChIKey: MVGVIUXBEAKEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• 别名: {1-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinyl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 13.711656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.647618
• LogD (pH = 7.4): 4.647618
• Log P: 4.6476183
• 摩尔折射率: 124.9298 cm^3
• 极化性: 49.383575 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -7.5
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5