2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 547649
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C20H25N5O/c1-15-6-5-8-19-22-18(14-25(15)19)20(26)24-11-4-3-7-17(24)9-12-23-13-10-21-16(23)2/h5-6,8,10,13-14,17H,3-4,7,9,11-12H2,1-2H3
• InChIKey: WGOUUVAFDLDGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 5-methyl-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 0.62518346
• LogD (pH = 7.4): 1.3980306
• Log P: 1.643038
• 摩尔折射率: 102.6447 cm^3
• 极化性: 38.22699 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4