1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 389856
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)Cn2nc(cc2)C)CCC1
• Canonical SMILES: Cc1ccn(n1)CC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3O2/c1-16-11-13-27(25-16)15-22(28)26-12-3-5-19(14-26)24(29)21-10-9-18-8-7-17-4-2-6-20(21)23(17)18/h2,4,6,9-11,13,19H,3,5,7-8,12,14-15H2,1H3
• InChIKey: NBCQUAYJKOZHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.309958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.185834
• LogD (pH = 7.4): 3.1867085
• Log P: 3.1867197
• 摩尔折射率: 124.0285 cm^3
• 极化性: 44.06819 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.66
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4