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

• ChemBase编号: 748176
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4ccc(C(C)(C)C)cc4)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H33N3O2/c1-26(2,3)22-10-8-20(9-11-22)24(30)21-5-4-15-28(18-21)17-19-6-12-23(13-7-19)29-16-14-27-25(29)31/h6-13,21H,4-5,14-18H2,1-3H3,(H,27,31)
• InChIKey: XCQYQRMPOHJRSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.545176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6399013
• LogD (pH = 7.4): 3.4139628
• Log P: 4.263338
• 摩尔折射率: 124.8949 cm^3
• 极化性: 48.08163 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.5
• LOG S: -6.51
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6