N-{4-[(4-{1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 424079
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H34N4O5/c1-18(32)28-22-10-8-19(9-11-22)16-30-14-12-21(13-15-30)27(2)25(33)31(26(34)29-27)17-20-6-5-7-23(35-3)24(20)36-4/h5-11,21H,12-17H2,1-4H3,(H,28,32)(H,29,34)
• InChIKey: GPGPTOGWKLFVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(4-{1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(4-{1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide
• 别名: N-[4-({4-[1-(2,3-dimethoxybenzyl)-4-methyl-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.39086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.65118647
• LogD (pH = 7.4): 1.0873916
• Log P: 2.2768986
• 摩尔折射率: 137.6851 cm^3
• 极化性: 52.593166 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -5.06
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6