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

• ChemBase编号: 437149
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C21H25N5OS/c1-3-18-19(28-15(2)24-18)21(27)25-11-6-17(7-12-25)20-23-10-13-26(20)14-16-4-8-22-9-5-16/h4-5,8-10,13,17H,3,6-7,11-12,14H2,1-2H3
• InChIKey: HMUUUIAJYDDTDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0924593
• LogD (pH = 7.4): 1.9889266
• Log P: 2.022215
• 摩尔折射率: 110.1255 cm^3
• 极化性: 41.669273 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5