8-fluoro-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 583893
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H24FN3O3/c21-17-3-1-2-15-18(17)22-12-16(19(15)25)20(26)24-6-4-14(5-7-24)13-23-8-10-27-11-9-23/h1-3,12,14H,4-11,13H2,(H,22,25)
• InChIKey: OMLXYJDGVCJAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 6.8171144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08314636
• LogD (pH = 7.4): 0.94698435
• Log P: 0.95754474
• 摩尔折射率: 102.2686 cm^3
• 极化性: 38.000626 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3