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

• ChemBase编号: 793744
• 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)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C23H32N2O2S/c26-13-10-20-17-24(11-12-25(20)18-23-9-4-14-28-23)16-19-5-3-8-22(15-19)27-21-6-1-2-7-21/h3-5,8-9,14-15,20-21,26H,1-2,6-7,10-13,16-18H2
• InChIKey: XDUWKTSBZXLRDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3468252
• LogD (pH = 7.4): 3.1207635
• Log P: 4.025772
• 摩尔折射率: 115.8576 cm^3
• 极化性: 45.401665 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: -2.65
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8