3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 688742
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H23FN2O3/c22-16-7-5-15(6-8-16)21(27)9-11-24(12-10-21)20(26)17-13-14-3-1-2-4-18(14)23-19(17)25/h5-8,13,27H,1-4,9-12H2,(H,23,25)
• InChIKey: IEPWQNFFEHBNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3023151
• LogD (pH = 7.4): 1.3022118
• Log P: 1.302317
• 摩尔折射率: 101.602 cm^3
• 极化性: 38.001926 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: 1.06
• LOG S: -2.81
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2