4-{[4-(cyclopentyloxy)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 328104
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccc(OC2CCCC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)OC1CCCC1)C
• InChI: InChI=1S/C18H29N3O3S/c1-19(2)25(22,23)21-13-11-20(12-14-21)15-16-7-9-18(10-8-16)24-17-5-3-4-6-17/h7-10,17H,3-6,11-15H2,1-2H3
• InChIKey: FSHCWMZUYFFEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(cyclopentyloxy)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-{[4-(cyclopentyloxy)phenyl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[4-(cyclopentyloxy)benzyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0786439
• LogD (pH = 7.4): 1.6563267
• Log P: 1.6720237
• 摩尔折射率: 99.9675 cm^3
• 极化性: 40.008156 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4