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

• ChemBase编号: 527250
• 分子式: C28H27NO3
• 平均质量: 425.51888
• 单一同位素质量: 425.19909373
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H27NO3/c1-28(2,32)16-15-20-9-11-22(12-10-20)27(31)29-17-5-8-25(19-29)26(30)24-14-13-21-6-3-4-7-23(21)18-24/h3-4,6-7,9-14,18,25,32H,5,8,17,19H2,1-2H3
• InChIKey: FRIUOADZQGBFKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.70855
• 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: 49.38344 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: -7.54
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5