3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-methylpiperidine

• ChemBase编号: 400250
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c12c(noc2CCN(C(=O)C2(CNCCC2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C19H22FN3O2/c1-19(7-3-8-21-12-19)18(24)23-9-6-16-15(11-23)17(22-25-16)13-4-2-5-14(20)10-13/h2,4-5,10,21H,3,6-9,11-12H2,1H3
• InChIKey: GLJXBVJUULPZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-methylpiperidine
• IUPAC传统名: 3-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-methylpiperidine
• 别名: 3-(3-fluorophenyl)-5-[(3-methylpiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9735506
• LogD (pH = 7.4): -0.07820575
• Log P: 2.2285478
• 摩尔折射率: 93.3706 cm^3
• 极化性: 36.606552 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2