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

• ChemBase编号: 578424
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: n1c(csc1CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H36N4OS/c1-19(2)27-11-8-21(9-12-27)28-14-13-26(16-22(28)10-15-29)17-24-25-23(18-30-24)20-6-4-3-5-7-20/h3-7,18-19,21-22,29H,8-17H2,1-2H3
• InChIKey: JCYQSDAEJATOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(4-phenyl-1,3-thiazol-2-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): -2.1975267
• LogD (pH = 7.4): 0.4885201
• Log P: 2.7566109
• 摩尔折射率: 125.3968 cm^3
• 极化性: 50.445145 Å^3
• 极化表面积: 42.84 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: 3.33
• LOG S: -2.25
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6