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

• ChemBase编号: 559099
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CCSC)CCC1)C
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C15H27N5OS/c1-18(2)11-13-16-17-15(19(13)3)12-6-5-8-20(10-12)14(21)7-9-22-4/h12H,5-11H2,1-4H3
• InChIKey: KDWWLCGCRWRKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[3-(methylthio)propanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8544546
• LogD (pH = 7.4): 0.13201207
• Log P: 0.18319906
• 摩尔折射率: 93.3608 cm^3
• 极化性: 35.194763 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: 0.54
• LOG S: -2.04
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6