4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 317388
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C25H26FN3O2/c1-17-27-14-22(19-5-7-21(26)8-6-19)25(28-17)20-3-2-10-29(16-20)15-18-4-9-23-24(13-18)31-12-11-30-23/h4-9,13-14,20H,2-3,10-12,15-16H2,1H3
• InChIKey: CLTIPXJEAUYNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): 1.3466828
• LogD (pH = 7.4): 3.121414
• Log P: 4.2896476
• 摩尔折射率: 118.4331 cm^3
• 极化性: 46.56742 Å^3
• 极化表面积: 47.48 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: 4.43
• LOG S: -5.2
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4