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

• ChemBase编号: 424789
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CC(Cn2nnc(c2)C2CC2)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCCC(C1)Cn1nnc(c1)C1CC1)C
• InChI: InChI=1S/C21H26N6O/c1-14-7-9-27-19(10-14)22-15(2)20(27)21(28)25-8-3-4-16(11-25)12-26-13-18(23-24-26)17-5-6-17/h7,9-10,13,16-17H,3-6,8,11-12H2,1-2H3
• InChIKey: AAMRNNBESAPXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2,7-dimethylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8216649
• LogD (pH = 7.4): 1.8915522
• Log P: 1.8925251
• 摩尔折射率: 119.8097 cm^3
• 极化性: 40.23325 Å^3
• 极化表面积: 68.32 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: 1.95
• LOG S: -3.62
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 7