4-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 700397
• 分子式: C30H29NO3
• 平均质量: 451.55616
• 单一同位素质量: 451.21474379
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C30H29NO3/c1-30(2,34)17-16-20-8-10-23(11-9-20)29(33)31-18-4-6-24(19-31)28(32)26-15-14-22-13-12-21-5-3-7-25(26)27(21)22/h3,5,7-11,14-15,24,34H,4,6,12-13,18-19H2,1-2H3
• InChIKey: GCSHNECTYFKPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 13.70853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.210735
• LogD (pH = 7.4): 5.210735
• Log P: 5.210735
• 摩尔折射率: 133.21 cm^3
• 极化性: 52.178085 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -7.84
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5