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

• ChemBase编号: 638905
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Cn1ccnc1
• InChI: InChI=1S/C23H23N3O2/c27-21(14-25-12-10-24-15-25)26-11-2-4-18(13-26)23(28)20-9-8-17-7-6-16-3-1-5-19(20)22(16)17/h1,3,5,8-10,12,15,18H,2,4,6-7,11,13-14H2
• InChIKey: QGQNNNDHGANRFE-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-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(imidazol-1-yl)ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(1H-imidazol-1-ylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.30997
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2088852
• LogD (pH = 7.4): 2.6733186
• Log P: 2.7326956
• 摩尔折射率: 108.3851 cm^3
• 极化性: 42.311314 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: 3.21
• LOG S: -3.67
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4