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

• ChemBase编号: 599668
• 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(ccn3)Cc3ccncc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H20N6OS/c1-13-16(26-22-21-13)18(25)24-9-2-3-15(12-24)17-20-8-10-23(17)11-14-4-6-19-7-5-14/h4-8,10,15H,2-3,9,11-12H2,1H3
• InChIKey: JVDBOJLSUHSNLO-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 99.9935 cm^3
• 极化性: 37.25685 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3688093
• LogD (pH = 7.4): 1.2527858
• Log P: 1.2844665