3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 447624
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H21FN2O2/c1-24-14-18(21(26)17-6-2-3-8-20(17)24)22(27)25-13-5-4-7-19(25)15-9-11-16(23)12-10-15/h2-3,6,8-12,14,19H,4-5,7,13H2,1H3
• InChIKey: JHZZZSFBXCNGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.790819
• LogD (pH = 7.4): 3.7908232
• Log P: 3.7908232
• 摩尔折射率: 103.5846 cm^3
• 极化性: 38.684578 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2