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

• ChemBase编号: 602922
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(cc2)CC)CC1)CN(C)C)CC
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H29N5OS/c1-5-15-7-8-16(26-15)19(25)23-11-9-14(10-12-23)18-21-20-17(13-22(3)4)24(18)6-2/h7-8,14H,5-6,9-13H2,1-4H3
• InChIKey: XJGUBHOPQMGBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(5-ethylthiophene-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-ethylthiophene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(5-ethyl-2-thienyl)carbonyl]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): 1.1488488
• LogD (pH = 7.4): 2.1326292
• Log P: 2.1834416
• 摩尔折射率: 108.3229 cm^3
• 极化性: 40.104424 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: 2.18
• LOG S: -3.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6