1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 567993
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C19H23N5O/c1-13-4-10-24-16(12-13)21-14(2)17(24)19(25)23-8-5-15(6-9-23)18-20-7-11-22(18)3/h4,7,10-12,15H,5-6,8-9H2,1-3H3
• InChIKey: RFOMOBUYOVNKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 2,7-dimethyl-3-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35353544
• LogD (pH = 7.4): 1.0867008
• Log P: 1.1203074
• 摩尔折射率: 98.4068 cm^3
• 极化性: 36.30728 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.79
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2