5-(2-fluorophenyl)-4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 817811
• 分子式: C27H25FN4O3
• 平均质量: 472.5108032
• 单一同位素质量: 472.1910689
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)c2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C27H25FN4O3/c1-34-17-20-10-11-24(35-20)27(33)32-13-5-7-19(16-32)25-22(21-8-2-3-9-23(21)28)15-30-26(31-25)18-6-4-12-29-14-18/h2-4,6,8-12,14-15,19H,5,7,13,16-17H2,1H3
• InChIKey: VDKVFYAYEBXCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-(2-fluorophenyl)-4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-2-(pyridin-3-yl)pyrimidine
• 别名: 5-(2-fluorophenyl)-4-{1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5164297
• LogD (pH = 7.4): 3.5249407
• Log P: 3.5250506
• 摩尔折射率: 140.2701 cm^3
• 极化性: 50.671566 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -5.86
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5