(2-{2-[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 724350
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H26N6OS/c1-4-14-15(25-20-19-14)17(24)23-8-5-13(6-9-23)16-18-7-10-22(16)12-11-21(2)3/h7,10,13H,4-6,8-9,11-12H2,1-3H3
• InChIKey: WTNKCVIJJVCFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1551971
• LogD (pH = 7.4): -0.19026287
• Log P: 1.3409388
• 摩尔折射率: 100.3378 cm^3
• 极化性: 37.449158 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6