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

• ChemBase编号: 696272
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H26N2O3/c1-15(26)24-12-11-21(27)25-13-3-5-18(14-25)23(28)20-10-9-17-8-7-16-4-2-6-19(20)22(16)17/h2,4,6,9-10,18H,3,5,7-8,11-14H2,1H3,(H,24,26)
• InChIKey: IIYCRQACAWFTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]-3-oxopropyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.610724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.084644
• LogD (pH = 7.4): 2.084644
• Log P: 2.084644
• 摩尔折射率: 108.5376 cm^3
• 极化性: 42.629845 Å^3
• 极化表面积: 66.48 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: 2.81
• LOG S: -3.38
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5