1-(3-fluoro-4-methoxybenzoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 504339
• 分子式: C25H24FN3O4
• 平均质量: 449.4741632
• 单一同位素质量: 449.17508448
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H24FN3O4/c1-32-22-11-10-17(14-20(22)26)25(31)29-13-5-6-18(16-29)24(30)28-21-8-2-3-9-23(21)33-19-7-4-12-27-15-19/h2-4,7-12,14-15,18H,5-6,13,16H2,1H3,(H,28,30)
• InChIKey: PIKZCGGNFQTPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methoxybenzoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3-fluoro-4-methoxybenzoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-fluoro-4-methoxybenzoyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.155719
• LogD (pH = 7.4): 3.2015722
• Log P: 3.2022038
• 摩尔折射率: 122.1985 cm^3
• 极化性: 45.91116 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.57
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5