6-ethyl-2-methyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 850018
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCC(Cn3nccc3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O/c1-3-17-5-6-21-19(14-17)20(13-16(2)24-21)22(27)25-11-7-18(8-12-25)15-26-10-4-9-23-26/h4-6,9-10,13-14,18H,3,7-8,11-12,15H2,1-2H3
• InChIKey: ICJJALJERCHCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[4-(1H-pyrazol-1-ylmethyl)-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): 3.211464
• LogD (pH = 7.4): 3.2165315
• Log P: 3.2165964
• 摩尔折射率: 118.3272 cm^3
• 极化性: 41.804543 Å^3
• 极化表面积: 51.02 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: 2.7
• LOG S: -4.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4