1-[4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 663934
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: C1(=O)N(c2ccc(CN3CC(Cc4ccc(F)cc4)(CO)CCC3)cc2)CCN1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O2/c24-20-6-2-18(3-7-20)14-23(17-28)10-1-12-26(16-23)15-19-4-8-21(9-5-19)27-13-11-25-22(27)29/h2-9,28H,1,10-17H2,(H,25,29)
• InChIKey: PLUBISHRCDVMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]imidazolidin-2-one
• 别名: 1-(4-{[3-(4-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.946959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29459748
• LogD (pH = 7.4): 1.3933567
• Log P: 2.768668
• 摩尔折射率: 111.8828 cm^3
• 极化性: 42.772408 Å^3
• 极化表面积: 55.81 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: 2.32
• LOG S: -4.07
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6