[(4-ethyl-5-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 760225
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(SC)cccc2)CC1)CN(C)C)CC
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H29N5OS/c1-5-25-18(14-23(2)3)21-22-19(25)15-10-12-24(13-11-15)20(26)16-8-6-7-9-17(16)27-4/h6-9,15H,5,10-14H2,1-4H3
• InChIKey: LNWQNOQBVBSTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[2-(methylthio)benzoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.773755
• LogD (pH = 7.4): 1.7575355
• Log P: 1.8083478
• 摩尔折射率: 114.6116 cm^3
• 极化性: 42.70735 Å^3
• 极化表面积: 54.26 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: 1.56
• LOG S: -3.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6