2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 542245
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: N1(C(CN(Cc2c(OC3CCCC3)cccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H32N2O2S/c26-13-9-21-17-24(11-12-25(21)15-19-10-14-28-18-19)16-20-5-1-4-8-23(20)27-22-6-2-3-7-22/h1,4-5,8,10,14,18,21-22,26H,2-3,6-7,9,11-13,15-17H2
• InChIKey: VNDZWWLEVYUVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2-(cyclopentyloxy)benzyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• LogD (pH = 5.5): 1.4410999
• LogD (pH = 7.4): 3.20376
• Log P: 3.8933327
• 摩尔折射率: 116.0735 cm^3
• 极化性: 45.3992 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.81
• LOG S: -2.97
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1