2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 726006
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: N1(C(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O4S/c1-24-18-9-15(10-19-20(18)26-14-25-19)11-21-5-6-22(16(12-21)4-7-23)13-17-3-2-8-27-17/h2-3,8-10,16,23H,4-7,11-14H2,1H3
• InChIKey: JAXLFGOURWCIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30278325
• LogD (pH = 7.4): 1.4708846
• Log P: 2.2943037
• 摩尔折射率: 105.2113 cm^3
• 极化性: 41.243786 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -0.52
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6