2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 695233
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c2nc3c(s2)CCCC3)nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N4OS/c1-20-8-6-11(7-9-20)10-14-18-15(21-19-14)16-17-12-4-2-3-5-13(12)22-16/h11H,2-10H2,1H3
• InChIKey: ISBOZBLADVYVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25704363
• LogD (pH = 7.4): 1.9672801
• Log P: 3.4241433
• 摩尔折射率: 108.8718 cm^3
• 极化性: 32.966866 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.58
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3