N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 625077
• 分子式: C19H32N4OS2
• 平均质量: 396.61358
• 单一同位素质量: 396.20175366
• SMILES: c1(nc(sc1)SC)C(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)SC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H32N4OS2/c1-4-22(18(24)17-14-26-19(20-17)25-3)13-15-5-11-23(12-6-15)16-7-9-21(2)10-8-16/h14-16H,4-13H2,1-3H3
• InChIKey: HDUCSMLKOSTORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5853968
• LogD (pH = 7.4): -0.25895676
• Log P: 2.4993694
• 摩尔折射率: 112.4672 cm^3
• 极化性: 43.248016 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.32
• LOG S: -1.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4