1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(2-methanesulfonylethyl)piperazine

• ChemBase编号: 714366
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S(=O)(=O)(CCN1CCN(Cc2c(OC3CCCC3)cccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)CCN1CCN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C19H30N2O3S/c1-25(22,23)15-14-20-10-12-21(13-11-20)16-17-6-2-5-9-19(17)24-18-7-3-4-8-18/h2,5-6,9,18H,3-4,7-8,10-16H2,1H3
• InChIKey: WUXZOPBYNXCCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(2-methanesulfonylethyl)piperazine
• IUPAC传统名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(2-methanesulfonylethyl)piperazine
• 别名: 1-[2-(cyclopentyloxy)benzyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92113835
• LogD (pH = 7.4): 1.6159964
• Log P: 1.6384853
• 摩尔折射率: 101.5946 cm^3
• 极化性: 40.709084 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7