2-{4-[(5-cyclohexylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 734894
• 分子式: C23H39N3OS
• 平均质量: 405.64026
• 单一同位素质量: 405.28138388
• SMILES: N1(C(CN(Cc2sc(cc2)C2CCCCC2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C23H39N3OS/c1-24-12-9-20(10-13-24)26-15-14-25(17-21(26)11-16-27)18-22-7-8-23(28-22)19-5-3-2-4-6-19/h7-8,19-21,27H,2-6,9-18H2,1H3
• InChIKey: FBUKRQYEBSKTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-cyclohexylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-cyclohexylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-cyclohexyl-2-thienyl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3678794
• LogD (pH = 7.4): 0.9331109
• Log P: 3.378503
• 摩尔折射率: 119.8724 cm^3
• 极化性: 46.90431 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -2.02
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6