6-fluoro-4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 387336
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C1(C(=O)N2CCC(CC2)(c2ccccc2)O)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)(O)c1ccccc1)F
• InChI: InChI=1S/C21H21FN2O3/c22-15-6-7-18-16(12-15)17(13-19(25)23-18)20(26)24-10-8-21(27,9-11-24)14-4-2-1-3-5-14/h1-7,12,17,27H,8-11,13H2,(H,23,25)
• InChIKey: HNPVGOUWRBEVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-[(4-hydroxy-4-phenyl-1-piperidinyl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.663188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4887762
• LogD (pH = 7.4): 1.488776
• Log P: 1.4887762
• 摩尔折射率: 100.4843 cm^3
• 极化性: 37.738144 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2