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

• ChemBase编号: 472112
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CN1CCCC1
• InChI: InChI=1S/C24H28N2O2/c27-22(16-25-12-1-2-13-25)26-14-4-6-19(15-26)24(28)21-11-10-18-9-8-17-5-3-7-20(21)23(17)18/h3,5,7,10-11,19H,1-2,4,6,8-9,12-16H2
• InChIKey: WBMVDLNEWHPXMB-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-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 1,2-dihydroacenaphthylen-5-yl[1-(pyrrolidin-1-ylacetyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.310112
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4535606
• LogD (pH = 7.4): 2.9971623
• Log P: 3.2502105
• 摩尔折射率: 112.0047 cm^3
• 极化性: 44.08827 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.74
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4