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

• ChemBase编号: 475675
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: [nH]1c(=O)cc(nc1CNC1CCN(c2cc(c3cc(F)ccc3)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H25FN4O/c1-16-12-23(29)27-22(26-16)15-25-20-8-10-28(11-9-20)21-7-3-5-18(14-21)17-4-2-6-19(24)13-17/h2-7,12-14,20,25H,8-11,15H2,1H3,(H,26,27,29)
• InChIKey: HLPKJAIOFYSCIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1946945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4884083
• LogD (pH = 7.4): 2.2221928
• Log P: 2.6382282
• 摩尔折射率: 114.6053 cm^3
• 极化性: 44.086346 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5