1-(1,3-benzothiazol-2-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}piperidin-4-amine

• ChemBase编号: 347745
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: c1(nc2c(s1)cccc2)N1CCC(CC1)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H22N6S2/c1-12-19-16(22-21-12)24-11-8-18-13-6-9-23(10-7-13)17-20-14-4-2-3-5-15(14)25-17/h2-5,13,18H,6-11H2,1H3,(H,19,21,22)
• InChIKey: ONFRVXURNILQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-2-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(1,3-benzothiazol-2-yl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidin-4-amine
• 别名: 1-(1,3-benzothiazol-2-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.153899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38352707
• LogD (pH = 7.4): 1.6010711
• Log P: 2.3202343
• 摩尔折射率: 105.1973 cm^3
• 极化性: 40.78818 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.0
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6