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

• ChemBase编号: 620093
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H20N6OS/c1-13-16(26-22-21-13)18(25)24-8-3-5-15(12-24)17-20-7-9-23(17)11-14-4-2-6-19-10-14/h2,4,6-7,9-10,15H,3,5,8,11-12H2,1H3
• InChIKey: FFDSMKRWCVWURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}-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): 0.46964663
• LogD (pH = 7.4): 1.2552364
• Log P: 1.2844665
• 摩尔折射率: 99.9935 cm^3
• 极化性: 37.25842 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -1.84
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4