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

• ChemBase编号: 342705
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6OS/c1-2-16-17(27-23-22-16)19(26)25-9-4-6-15(13-25)18-21-8-10-24(18)12-14-5-3-7-20-11-14/h3,5,7-8,10-11,15H,2,4,6,9,12-13H2,1H3
• InChIKey: VNKWLGFDJRWNMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1701825
• LogD (pH = 7.4): 1.9557723
• Log P: 1.9850024
• 摩尔折射率: 104.6204 cm^3
• 极化性: 39.09175 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.09
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5