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

• ChemBase编号: 780269
• 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(ccn3)Cc3ncccc3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H20N6OS/c1-13-16(26-22-21-13)18(25)23-9-5-14(6-10-23)17-20-8-11-24(17)12-15-4-2-3-7-19-15/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3
• InChIKey: NUZRSQUFXSRLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(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): 0.45587727
• LogD (pH = 7.4): 1.1811297
• Log P: 1.210031
• 摩尔折射率: 99.6253 cm^3
• 极化性: 37.259357 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