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

• ChemBase编号: 663667
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: n1c(sc2c1CCCC2)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: O1CCN(CC1)C1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H27N3OS/c1-2-6-16-15(5-1)18-17(22-16)13-19-7-3-4-14(12-19)20-8-10-21-11-9-20/h14H,1-13H2
• InChIKey: DVWGKLYWEDYKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[3-(4-morpholinyl)-1-piperidinyl]methyl}-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): 0.035459813
• LogD (pH = 7.4): 1.7857354
• Log P: 2.37092
• 摩尔折射率: 90.4374 cm^3
• 极化性: 35.27985 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -0.94
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3