2-[1-(3-methylbutyl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 669916
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c12n(c(c(n1)C)CN1CC(N(CCC(C)C)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H30N4OS/c1-14(2)4-6-21-8-7-20(12-16(21)5-10-23)13-17-15(3)19-18-22(17)9-11-24-18/h9,11,14,16,23H,4-8,10,12-13H2,1-3H3
• InChIKey: YNQAMPOVBLSWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methylbutyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)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): -1.5268775
• LogD (pH = 7.4): 0.08662175
• Log P: 1.6736813
• 摩尔折射率: 111.8243 cm^3
• 极化性: 38.774265 Å^3
• 极化表面积: 44.01 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -1.98
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6