4-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 739892
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O3/c22-14-4-3-5-16(12-14)27-15-8-10-24(11-9-15)21(26)18-13-20(25)23-19-7-2-1-6-17(18)19/h1-7,12,15,18H,8-11,13H2,(H,23,25)
• InChIKey: UTDUGKNKRXPSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.174686
• LogD (pH = 7.4): 2.1746857
• Log P: 2.174686
• 摩尔折射率: 100.242 cm^3
• 极化性: 37.79954 Å^3
• 极化表面积: 58.64 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: 2.72
• LOG S: -4.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3