7-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 642799
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2CCC(CN3CCOCC3)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H24FN3O3/c21-15-1-2-16-17(12-19(25)22-18(16)11-15)20(26)24-5-3-14(4-6-24)13-23-7-9-27-10-8-23/h1-2,11-12,14H,3-10,13H2,(H,22,25)
• InChIKey: YGPVPECVZIQSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.988808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1996783
• LogD (pH = 7.4): 0.5446944
• Log P: 1.1402475
• 摩尔折射率: 102.454 cm^3
• 极化性: 38.070675 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: 1.02
• LOG S: -2.79
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3