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

• ChemBase编号: 363031
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H25N5OS/c1-2-4-19-24-18(15-28-19)21(27)25-10-6-17(7-11-25)20-23-9-12-26(20)14-16-5-3-8-22-13-16/h3,5,8-9,12-13,15,17H,2,4,6-7,10-11,14H2,1H3
• InChIKey: FWUGFSXPIFBFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(2-propyl-1,3-thiazol-4-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): 1.7600583
• LogD (pH = 7.4): 2.5579913
• Log P: 2.5888243
• 摩尔折射率: 109.9789 cm^3
• 极化性: 41.748985 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.48
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6