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

• ChemBase编号: 407909
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1c(sc2c1CCCC2)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H25N5S/c1-21-12-18-20-16(21)10-13-6-8-22(9-7-13)11-17-19-14-4-2-3-5-15(14)23-17/h12-13H,2-11H2,1H3
• InChIKey: SAEXNDNUDZWQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}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): -0.3274789
• LogD (pH = 7.4): 1.3714807
• Log P: 1.8313342
• 摩尔折射率: 95.0123 cm^3
• 极化性: 35.485844 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.02
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4