3-fluoro-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 654826
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H18FN3O2/c20-17-9-15(11-21)8-16(10-17)19(24)23-6-3-18(4-7-23)25-13-14-2-1-5-22-12-14/h1-2,5,8-10,12,18H,3-4,6-7,13H2
• InChIKey: GCPNFXAWWLPCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[4-(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): 1.677874
• LogD (pH = 7.4): 1.7371978
• Log P: 1.7380232
• 摩尔折射率: 91.799 cm^3
• 极化性: 34.381775 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: 0.81
• LOG S: -1.33
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4