6-fluoro-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 667382
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(C(=O)N2CCC(Cn3ncc(c3)C)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)Cn1ncc(c1)C)F
• InChI: InChI=1S/C20H23FN4O2/c1-13-10-22-25(11-13)12-14-4-6-24(7-5-14)20(27)17-9-19(26)23-18-3-2-15(21)8-16(17)18/h2-3,8,10-11,14,17H,4-7,9,12H2,1H3,(H,23,26)
• InChIKey: TWDXVPVPXQXLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7341161
• LogD (pH = 7.4): 1.7342378
• Log P: 1.7342395
• 摩尔折射率: 112.5414 cm^3
• 极化性: 37.480526 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3