5-[(3-methoxyphenyl)methyl]-3-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 404236
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cnccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H28N4O3/c1-26-21(28)23(25-22(26)29,14-17-5-3-7-20(13-17)30-2)19-8-11-27(12-9-19)16-18-6-4-10-24-15-18/h3-7,10,13,15,19H,8-9,11-12,14,16H2,1-2H3,(H,25,29)
• InChIKey: ZILOCNADUQXSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-3-methyl-5-[1-(3-pyridinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.25334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.684336
• LogD (pH = 7.4): 1.089438
• Log P: 1.9110404
• 摩尔折射率: 114.2084 cm^3
• 极化性: 44.282967 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.65
• LOG S: -3.41
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5