3-(2-methylphenyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine

• ChemBase编号: 598799
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(c(C(=O)N3CC(c4c(C)cccc4)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC(C2)c2ccccc2C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C22H26N4O/c1-14-8-5-6-10-18(14)17-9-7-11-26(13-17)22(27)19-12-15(2)23-21-20(19)16(3)24-25(21)4/h5-6,8,10,12,17H,7,9,11,13H2,1-4H3
• InChIKey: LMXHBQJHBDSCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• IUPAC传统名: 3-(2-methylphenyl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• 别名: 1,3,6-trimethyl-4-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9929428
• LogD (pH = 7.4): 2.993069
• Log P: 2.9930704
• 摩尔折射率: 118.8894 cm^3
• 极化性: 41.049942 Å^3
• 极化表面积: 51.02 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: 2.95
• LOG S: -4.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2