(2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol

• ChemBase编号: 317645
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(nc(cs1)CO)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C16H28N4OS/c1-13(19-9-7-18(2)8-10-19)14-3-5-20(6-4-14)16-17-15(11-21)12-22-16/h12-14,21H,3-11H2,1-2H3
• InChIKey: GJCBDUYQACGXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: (2-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-1,3-thiazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.990357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8807242
• LogD (pH = 7.4): -0.5473922
• Log P: 1.4895561
• 摩尔折射率: 92.2 cm^3
• 极化性: 35.39092 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -0.05
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4