4-ethyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1-sulfonamide

• ChemBase编号: 505248
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S(=O)(=O)(N(C1c2c(CCC1)cccc2)C)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C17H27N3O2S/c1-3-19-11-13-20(14-12-19)23(21,22)18(2)17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,17H,3,6,8,10-14H2,1-2H3
• InChIKey: YTLNJQGHTGDNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1-sulfonamide
• IUPAC传统名: 4-ethyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-1-sulfonamide
• 别名: 4-ethyl-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42398086
• LogD (pH = 7.4): 1.7055022
• Log P: 1.820594
• 摩尔折射率: 94.0215 cm^3
• 极化性: 37.407734 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2