2,7,8-trimethyl-4-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 379092
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N1C(c2nn(cc2)C)CCCC1)c1c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCCC2c2ccn(n2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H26N4O/c1-14-8-9-17-18(13-15(2)23-21(17)16(14)3)22(27)26-11-6-5-7-20(26)19-10-12-25(4)24-19/h8-10,12-13,20H,5-7,11H2,1-4H3
• InChIKey: SHINFTJUZNBHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-[2-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,7,8-trimethyl-4-{[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8743243
• LogD (pH = 7.4): 3.88312
• Log P: 3.8832333
• 摩尔折射率: 118.4061 cm^3
• 极化性: 41.72271 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: 2.43
• LOG S: -3.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2