3-fluoro-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 498909
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(OCc2cnccc2)CCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H18FN3O2/c20-17-8-15(10-21)7-16(9-17)19(24)23-6-2-4-18(12-23)25-13-14-3-1-5-22-11-14/h1,3,5,7-9,11,18H,2,4,6,12-13H2
• InChIKey: IGDUQWLDXDYFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1352777
• LogD (pH = 7.4): 2.1946008
• Log P: 2.195426
• 摩尔折射率: 91.5782 cm^3
• 极化性: 34.381756 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.27
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4