1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 648570
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C23H24N2O3/c24-21(27)23(10-11-23)22(28)25-12-2-4-16(13-25)20(26)18-9-8-15-7-6-14-3-1-5-17(18)19(14)15/h1,3,5,8-9,16H,2,4,6-7,10-13H2,(H2,24,27)
• InChIKey: LUZDXZAPWQROFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperidin-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.73881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.673475
• LogD (pH = 7.4): 2.673475
• Log P: 2.673475
• 摩尔折射率: 106.4743 cm^3
• 极化性: 41.898506 Å^3
• 极化表面积: 80.47 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: 1
• Log P: 2.16
• LOG S: -4.9
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4