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

• ChemBase编号: 861858
• 分子式: C19H34N4OS
• 平均质量: 366.56446
• 单一同位素质量: 366.24533273
• SMILES: n1c(csc1CN1CC(N(CC1)C1CCN(CC1)C)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C19H34N4OS/c1-15(2)18-14-25-19(20-18)13-22-9-10-23(17(12-22)6-11-24)16-4-7-21(3)8-5-16/h14-17,24H,4-13H2,1-3H3
• InChIKey: GLZSORYSHURQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(1-methyl-4-piperidinyl)-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): -3.2260401
• LogD (pH = 7.4): -0.4279897
• Log P: 1.3250446
• 摩尔折射率: 105.2581 cm^3
• 极化性: 41.22343 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -0.87
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5