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

• ChemBase编号: 396668
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2CCC(Cn3ncc(c3)C)CC2)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC(CC2)Cn2ncc(c2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H28N4O/c1-15-12-24-27(13-15)14-19-7-9-26(10-8-19)23(28)21-11-17(3)25-22-18(4)16(2)5-6-20(21)22/h5-6,11-13,19H,7-10,14H2,1-4H3
• InChIKey: VJXFPOUZMWECSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 2,7,8-trimethyl-4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-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): 3.7894804
• LogD (pH = 7.4): 3.798751
• Log P: 3.7988706
• 摩尔折射率: 123.8086 cm^3
• 极化性: 43.491856 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3