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

• ChemBase编号: 548695
• 分子式: C21H37N3OS
• 平均质量: 379.60298
• 单一同位素质量: 379.26573382
• SMILES: c1(cc(sc1)CN1CC(N(CC1)CCC(C)C)CCO)CN1CCCC1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H37N3OS/c1-18(2)5-9-24-11-10-23(15-20(24)6-12-25)16-21-13-19(17-26-21)14-22-7-3-4-8-22/h13,17-18,20,25H,3-12,14-16H2,1-2H3
• InChIKey: ASMXYKTYYJWGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(3-methylbutyl)-4-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0434606
• LogD (pH = 7.4): 0.31339794
• Log P: 3.0623808
• 摩尔折射率: 112.8745 cm^3
• 极化性: 44.027218 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -1.4
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8