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

• ChemBase编号: 855367
• 分子式: C17H31N5OS
• 平均质量: 353.52594
• 单一同位素质量: 353.22493164
• SMILES: n1(c(nnc1C1CCN(C(=O)CCSCC)CC1)CN(C)C)CC
• Canonical SMILES: CCSCCC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H31N5OS/c1-5-22-15(13-20(3)4)18-19-17(22)14-7-10-21(11-8-14)16(23)9-12-24-6-2/h14H,5-13H2,1-4H3
• InChIKey: MKFCIIVVFXUPIT-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-(ethylsulfanyl)propan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(ethylsulfanyl)propan-1-one
• 别名: 1-(4-ethyl-5-{1-[3-(ethylthio)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): -0.39746332
• LogD (pH = 7.4): 0.5863172
• Log P: 0.63712955
• 摩尔折射率: 103.0612 cm^3
• 极化性: 38.873432 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 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: -3.11
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8