2-{4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 825615
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: N1(C(CN(Cc2sc(nc2)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnc(s1)C
• InChI: InChI=1S/C17H30N4OS/c1-14-18-11-17(23-14)13-20-8-9-21(16(12-20)5-10-22)15-3-6-19(2)7-4-15/h11,15-16,22H,3-10,12-13H2,1-2H3
• InChIKey: VVWUHMHBOXTPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0437684
• LogD (pH = 7.4): -1.8579443
• Log P: 0.13249002
• 摩尔折射率: 96.363 cm^3
• 极化性: 37.543243 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: 0.29
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5