2-(4-fluorophenyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 405590
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: n1(c2ncc(C(=O)N3CC(c4ccc(cc4)F)OCC3)cc2)cnnc1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H16FN5O2/c19-15-4-1-13(2-5-15)16-10-23(7-8-26-16)18(25)14-3-6-17(20-9-14)24-11-21-22-12-24/h1-6,9,11-12,16H,7-8,10H2
• InChIKey: RYOLPMFPOFEBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]morpholine
• 别名: 2-(4-fluorophenyl)-4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1587696
• LogD (pH = 7.4): 1.1591727
• Log P: 1.1591779
• 摩尔折射率: 104.8247 cm^3
• 极化性: 34.45538 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.04
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3