2-(2H-1,3-benzodioxol-5-yl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 362969
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)c1ccc(cc1)F
• InChI: InChI=1S/C25H24FN3O3/c1-16-27-13-21(18-5-7-20(26)8-6-18)25(28-16)19-3-2-10-29(14-19)24(30)12-17-4-9-22-23(11-17)32-15-31-22/h4-9,11,13,19H,2-3,10,12,14-15H2,1H3
• InChIKey: UEZNKSZTKOFCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9356644
• LogD (pH = 7.4): 3.935792
• Log P: 3.9357936
• 摩尔折射率: 117.6231 cm^3
• 极化性: 46.326843 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.26
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4