2-[1-(propan-2-yl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 352396
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H29N3OS/c1-13(2)20-9-8-19(11-14(20)7-10-21)12-17-18-15-5-3-4-6-16(15)22-17/h13-14,21H,3-12H2,1-2H3
• InChIKey: RMWWRRSZFPEIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-isopropyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-isopropyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46080524
• LogD (pH = 7.4): 1.3134316
• Log P: 2.1553388
• 摩尔折射率: 92.178 cm^3
• 极化性: 35.93384 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.66
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4