5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 366716
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(=O)[nH]c3c(c2)cccc3)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C27H30N4O4/c1-30-25(33)27(29-26(30)34,16-18-6-5-8-22(14-18)35-2)21-10-12-31(13-11-21)17-20-15-19-7-3-4-9-23(19)28-24(20)32/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,28,32)(H,29,34)
• InChIKey: CCDPGDYRDPVFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-3-methyl-5-{1-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.260008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21507242
• LogD (pH = 7.4): 1.5410436
• Log P: 2.6347384
• 摩尔折射率: 134.9024 cm^3
• 极化性: 51.010593 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -4.64
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5