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

• ChemBase编号: 712040
• 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)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1)C
• InChI: InChI=1S/C21H26N6O/c1-14-5-10-27-19(11-14)22-15(2)20(27)21(28)25-8-6-16(7-9-25)12-26-13-18(23-24-26)17-3-4-17/h5,10-11,13,16-17H,3-4,6-9,12H2,1-2H3
• InChIKey: MEBSNWGIXCVSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({4-[(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): 1.7800804
• LogD (pH = 7.4): 1.849995
• Log P: 1.8509684
• 摩尔折射率: 119.9085 cm^3
• 极化性: 40.154743 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: 1.46
• LOG S: -3.2
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 7