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

• ChemBase编号: 612684
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H25N5OS/c1-15(2)18-14-28-20(24-18)21(27)26-10-5-6-16(12-26)19-23-9-11-25(19)13-17-7-3-4-8-22-17/h3-4,7-9,11,14-16H,5-6,10,12-13H2,1-2H3
• InChIKey: VSVNQEMIECKNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-({2-[1-(4-isopropyl-1,3-thiazole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]piperidin-3-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): 2.1844645
• LogD (pH = 7.4): 2.8972843
• Log P: 2.924621
• 摩尔折射率: 109.2762 cm^3
• 极化性: 41.75459 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: 1.73
• LOG S: -2.26
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5