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

• ChemBase编号: 489033
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H24N2O3/c1-14(25)23-12-20(26)24-11-3-5-17(13-24)22(27)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-10,17H,3,5,7-8,11-13H2,1H3,(H,23,25)
• InChIKey: ZWILOASDIIAYAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0397835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8476313
• LogD (pH = 7.4): 1.8476305
• Log P: 1.8476313
• 摩尔折射率: 103.8382 cm^3
• 极化性: 40.786514 Å^3
• 极化表面积: 66.48 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: 2.66
• LOG S: -2.99
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4