2-[methyl(pyridin-3-ylmethyl)amino]-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 625934
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CN(Cc2cnccc2)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H28N6OS/c1-23(13-16-5-4-8-20-12-16)14-18(26)25-9-6-15(7-10-25)11-17-21-22-19(27-3)24(17)2/h4-5,8,12,15H,6-7,9-11,13-14H2,1-3H3
• InChIKey: VHBRQCZJOCQMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethanone
• 别名: N-methyl-2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40390828
• LogD (pH = 7.4): 0.76894087
• Log P: 0.8539529
• 摩尔折射率: 111.2559 cm^3
• 极化性: 41.976803 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7