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

• ChemBase编号: 481182
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H20N6OS/c1-13-16(26-22-21-13)18(25)23-8-4-15(5-9-23)17-20-7-10-24(17)12-14-3-2-6-19-11-14/h2-3,6-7,10-11,15H,4-5,8-9,12H2,1H3
• InChIKey: DUCUOWZGLDGDFC-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-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-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): 0.29979512
• LogD (pH = 7.4): 1.0977261
• Log P: 1.1285591
• 摩尔折射率: 100.1475 cm^3
• 极化性: 37.258507 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: -0.11
• LOG S: -1.8
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4