2,8-dimethyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 585942
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC(CC2)CCn2cccn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H26N4O/c1-16-5-3-6-19-20(15-17(2)24-21(16)19)22(27)25-12-7-18(8-13-25)9-14-26-11-4-10-23-26/h3-6,10-11,15,18H,7-9,12-14H2,1-2H3
• InChIKey: SKDYWMHXVVCSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2,8-dimethyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline
• 别名: 2,8-dimethyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]-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): 3.1346278
• LogD (pH = 7.4): 3.138592
• Log P: 3.1386428
• 摩尔折射率: 118.4042 cm^3
• 极化性: 41.806767 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: 2.36
• LOG S: -3.86
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4