1-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 853775
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4cc(OC(C)C)ccc4)CCC3)cc2)CCN1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C25H31N3O3/c1-18(2)31-23-7-3-5-20(15-23)24(29)21-6-4-13-27(17-21)16-19-8-10-22(11-9-19)28-14-12-26-25(28)30/h3,5,7-11,15,18,21H,4,6,12-14,16-17H2,1-2H3,(H,26,30)
• InChIKey: CPVXCXKQDBIDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.516005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81734836
• LogD (pH = 7.4): 2.5863943
• Log P: 3.3339934
• 摩尔折射率: 121.8596 cm^3
• 极化性: 46.985725 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6