6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase编号: 844532
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)c2c(nc(c3cn(nc3)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C22H24FN5O/c1-26-13-15(12-24-26)21-11-19(18-10-16(23)5-6-20(18)25-21)22(29)28-9-8-27-7-3-2-4-17(27)14-28/h5-6,10-13,17H,2-4,7-9,14H2,1H3
• InChIKey: NERVXLOVIBEURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}quinoline
• IUPAC传统名: 6-fluoro-2-(1-methylpyrazol-4-yl)-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}quinoline
• 别名: 2-{[6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8406025
• LogD (pH = 7.4): 2.459697
• Log P: 2.7897835
• 摩尔折射率: 120.5974 cm^3
• 极化性: 43.756382 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.61
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2