2-[4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 521428
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(C(=O)N2CC(N(Cc3nc(ccc3)C)CC2)CCO)c(nns1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1snnc1C
• InChI: InChI=1S/C17H23N5O2S/c1-12-4-3-5-14(18-12)10-21-7-8-22(11-15(21)6-9-23)17(24)16-13(2)19-20-25-16/h3-5,15,23H,6-11H2,1-2H3
• InChIKey: LHILUANRWBBRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06246122
• LogD (pH = 7.4): 0.11731851
• Log P: 0.120172575
• 摩尔折射率: 97.0064 cm^3
• 极化性: 36.689037 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.31
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5