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

• ChemBase编号: 722173
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: N1(C(CN(Cc2cc(OC3CCCC3)ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C23H32N2O2S/c26-12-8-21-17-24(10-11-25(21)16-20-9-13-28-18-20)15-19-4-3-7-23(14-19)27-22-5-1-2-6-22/h3-4,7,9,13-14,18,21-22,26H,1-2,5-6,8,10-12,15-17H2
• InChIKey: RNEMPHCCVILFAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.327704
• LogD (pH = 7.4): 3.1004689
• Log P: 3.8933327
• 摩尔折射率: 116.0735 cm^3
• 极化性: 45.39899 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -2.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8