2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine

• ChemBase编号: 674928
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: c1(C(=O)C2CN(Cc3ccc(Oc4ncccn4)cc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)F
• InChI: InChI=1S/C24H24FN3O3/c1-30-22-10-7-19(25)14-21(22)23(29)18-4-2-13-28(16-18)15-17-5-8-20(9-6-17)31-24-26-11-3-12-27-24/h3,5-12,14,18H,2,4,13,15-16H2,1H3
• InChIKey: NXAOVKGAUNRCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.763493
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1238763
• LogD (pH = 7.4): 3.7707837
• Log P: 4.138493
• 摩尔折射率: 116.1764 cm^3
• 极化性: 44.38515 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.47
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6