3-(1,2-dihydroacenaphthylene-5-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 727287
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H24N2O3S/c1-21(2)26(24,25)22-12-4-6-16(13-22)20(23)18-11-10-15-9-8-14-5-3-7-17(18)19(14)15/h3,5,7,10-11,16H,4,6,8-9,12-13H2,1-2H3
• InChIKey: BLZWVTVBGXNCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 16.143915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4392498
• LogD (pH = 7.4): 2.4392512
• Log P: 2.4392512
• 摩尔折射率: 103.2038 cm^3
• 极化性: 41.521095 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.87
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2