6-[5-(methoxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

• ChemBase编号: 726424
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)COC)c1cc2sc(nc2cc1)C
• Canonical SMILES: COCc1nc(nn1c1ccc2c(c1)sc(n2)C)CC1CCN(CC1)C
• InChI: InChI=1S/C19H25N5OS/c1-13-20-16-5-4-15(11-17(16)26-13)24-19(12-25-3)21-18(22-24)10-14-6-8-23(2)9-7-14/h4-5,11,14H,6-10,12H2,1-3H3
• InChIKey: SAIOPHOZAZJAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(methoxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• IUPAC传统名: 6-[5-(methoxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• 别名: 6-{5-(methoxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48190063
• LogD (pH = 7.4): 1.2112899
• Log P: 2.731951
• 摩尔折射率: 104.9251 cm^3
• 极化性: 41.552536 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.23
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5