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

• ChemBase编号: 836742
• 分子式: C18H27N3OS2
• 平均质量: 365.55648
• 单一同位素质量: 365.1595545
• SMILES: n1c(csc1CN1CC(N(Cc2cscc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C18H27N3OS2/c1-14(2)17-13-24-18(19-17)11-20-5-6-21(16(10-20)3-7-22)9-15-4-8-23-12-15/h4,8,12-14,16,22H,3,5-7,9-11H2,1-2H3
• InChIKey: DIFAGCPIJIXMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87446225
• LogD (pH = 7.4): 2.4843
• Log P: 2.8031535
• 摩尔折射率: 101.5254 cm^3
• 极化性: 39.464355 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.33
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6