4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 643789
• 分子式: C25H26FN3
• 平均质量: 387.4924432
• 单一同位素质量: 387.21107607
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H26FN3/c1-17-27-15-24(18-8-10-22(26)11-9-18)25(28-17)21-7-4-12-29(16-21)23-13-19-5-2-3-6-20(19)14-23/h2-3,5-6,8-11,15,21,23H,4,7,12-14,16H2,1H3
• InChIKey: UICJVIWTKSDPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6823515
• LogD (pH = 7.4): 2.9210074
• Log P: 5.222239
• 摩尔折射率: 115.2105 cm^3
• 极化性: 45.09492 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.29
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3