2-[2-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)ethyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 659879
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: [nH]1c(nc(cc1=O)C)CCNC1CCN(c2ccc(c3cc(F)ccc3)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C24H27FN4O/c1-17-15-24(30)28-23(27-17)9-12-26-21-10-13-29(14-11-21)22-7-5-18(6-8-22)19-3-2-4-20(25)16-19/h2-8,15-16,21,26H,9-14H2,1H3,(H,27,28,30)
• InChIKey: QSYXSBCQDNBTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)ethyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[2-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)ethyl]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[1-(3'-fluoro-4-biphenylyl)-4-piperidinyl]amino}ethyl)-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.049963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.046062358
• LogD (pH = 7.4): 0.9833764
• Log P: 2.2758758
• 摩尔折射率: 119.3047 cm^3
• 极化性: 45.92656 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.63
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6