4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 456401
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCC(=O)N(C)C)CCC1
• Canonical SMILES: CN(C(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C24H28N2O3/c1-25(2)21(27)12-13-22(28)26-14-4-6-18(15-26)24(29)20-11-10-17-9-8-16-5-3-7-19(20)23(16)17/h3,5,7,10-11,18H,4,6,8-9,12-15H2,1-2H3
• InChIKey: JTJVJYMHXINZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.310722
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4181867
• LogD (pH = 7.4): 2.418187
• Log P: 2.418187
• 摩尔折射率: 113.5436 cm^3
• 极化性: 44.473457 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.21
• LOG S: -3.18
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5