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

• ChemBase编号: 319595
• 分子式: C16H29N5OS
• 平均质量: 339.49936
• 单一同位素质量: 339.20928157
• SMILES: n1(c(nnc1C1CCN(C(=O)CCSC)CC1)CN(C)C)CC
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C16H29N5OS/c1-5-21-14(12-19(2)3)17-18-16(21)13-6-9-20(10-7-13)15(22)8-11-23-4/h13H,5-12H2,1-4H3
• InChIKey: RVPYLTSFZHLUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• 别名: 1-(4-ethyl-5-{1-[3-(methylthio)propanoyl]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): -0.6504933
• LogD (pH = 7.4): 0.3332872
• Log P: 0.38409957
• 摩尔折射率: 98.2634 cm^3
• 极化性: 37.03319 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7