N-cyclopropyl-2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 818673
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(CC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)NC1CC1
• InChI: InChI=1S/C23H26N2O2/c26-21(24-18-9-10-18)14-25-12-2-4-17(13-25)23(27)20-11-8-16-7-6-15-3-1-5-19(20)22(15)16/h1,3,5,8,11,17-18H,2,4,6-7,9-10,12-14H2,(H,24,26)
• InChIKey: DSIXHZDXOUCFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-[3-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.333141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5209867
• LogD (pH = 7.4): 2.9233804
• Log P: 3.0863016
• 摩尔折射率: 106.7782 cm^3
• 极化性: 42.242706 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.47
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5