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

• ChemBase编号: 772688
• 分子式: C22H39N3OS
• 平均质量: 393.62956
• 单一同位素质量: 393.28138388
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCCC2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C22H39N3OS/c1-22(2,3)18-25-13-12-24(15-19(25)9-14-26)17-21-8-7-20(27-21)16-23-10-5-4-6-11-23/h7-8,19,26H,4-6,9-18H2,1-3H3
• InChIKey: BEIJQDOEUYKRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(2,2-dimethylpropyl)-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): -2.3502965
• LogD (pH = 7.4): 1.0191507
• Log P: 3.6507747
• 摩尔折射率: 116.9797 cm^3
• 极化性: 45.87373 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: 4.62
• LOG S: -1.36
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8