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

• ChemBase编号: 398610
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(Cc2ccc(OC3CCCC3)cc2)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C19H30N2OS/c1-23-15-14-20-10-12-21(13-11-20)16-17-6-8-19(9-7-17)22-18-4-2-3-5-18/h6-9,18H,2-5,10-16H2,1H3
• InChIKey: VYSHEAWXPXTNGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0210861
• LogD (pH = 7.4): 2.7923539
• Log P: 3.7511618
• 摩尔折射率: 100.6531 cm^3
• 极化性: 39.62212 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.36
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7