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

• ChemBase编号: 560969
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C21H30N2O3S/c1-25-16-18-12-17(5-6-21(18)26-2)13-22-8-9-23(19(14-22)7-10-24)15-20-4-3-11-27-20/h3-6,11-12,19,24H,7-10,13-16H2,1-2H3
• InChIKey: JMMIHDPZNUFRIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.123023115
• LogD (pH = 7.4): 1.6510342
• Log P: 2.5468469
• 摩尔折射率: 111.0115 cm^3
• 极化性: 43.13051 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -1.14
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7