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

• ChemBase编号: 378991
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4c(cc(cc4)OC)OC)CCC3)cc2)CCN1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C24H29N3O4/c1-30-20-9-10-21(22(14-20)31-2)23(28)18-4-3-12-26(16-18)15-17-5-7-19(8-6-17)27-13-11-25-24(27)29/h5-10,14,18H,3-4,11-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: WMKFBYCPZRAAJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.122374594
• LogD (pH = 7.4): 1.8540069
• Log P: 2.4029393
• 摩尔折射率: 119.1554 cm^3
• 极化性: 45.82576 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5