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

• ChemBase编号: 708241
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-18(27-15(2)23-14)20(26)24-9-5-17(6-10-24)19-22-8-11-25(19)13-16-4-3-7-21-12-16/h3-4,7-8,11-12,17H,5-6,9-10,13H2,1-2H3
• InChIKey: DKUHQPAQPNWAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(2,4-dimethyl-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): 0.49282557
• LogD (pH = 7.4): 1.2908448
• Log P: 1.321679
• 摩尔折射率: 105.4986 cm^3
• 极化性: 39.834087 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4