2-[1-(2-methylpropyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 745093
• 分子式: C21H37N3OS
• 平均质量: 379.60298
• 单一同位素质量: 379.26573382
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCCC2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C21H37N3OS/c1-18(2)14-24-12-11-23(15-19(24)8-13-25)17-21-7-6-20(26-21)16-22-9-4-3-5-10-22/h6-7,18-19,25H,3-5,8-17H2,1-2H3
• InChIKey: QVTBXNXASSAIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-isobutyl-4-{[5-(1-piperidinylmethyl)-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): -2.822264
• LogD (pH = 7.4): 0.521129
• Log P: 3.2727737
• 摩尔折射率: 112.5816 cm^3
• 极化性: 44.029896 Å^3
• 极化表面积: 29.95 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: 4.22
• LOG S: -0.95
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7