N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 834644
• 分子式: C17H16F4N4O2
• 平均质量: 384.3281528
• 单一同位素质量: 384.12093865
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H16F4N4O2/c18-13-3-2-11(17(19,20)21)10-14(13)24-16(26)25-8-4-12(5-9-25)27-15-22-6-1-7-23-15/h1-3,6-7,10,12H,4-5,8-9H2,(H,24,26)
• InChIKey: VENIRWIZZSSZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.325777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7527893
• LogD (pH = 7.4): 2.7527509
• Log P: 2.7528
• 摩尔折射率: 90.1757 cm^3
• 极化性: 32.487236 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.86
• LOG S: -4.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4