5-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase编号: 412875
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C26H33N3O3/c1-18-8-9-19(2)21(14-18)17-29-12-10-22(11-13-29)26(24(30)28(3)25(31)27-26)16-20-6-5-7-23(15-20)32-4/h5-9,14-15,22H,10-13,16-17H2,1-4H3,(H,27,31)
• InChIKey: YFANZZBYWVDLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• 别名: 5-[1-(2,5-dimethylbenzyl)-4-piperidinyl]-5-(3-methoxybenzyl)-3-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.504829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9060003
• LogD (pH = 7.4): 2.4481072
• Log P: 4.1555557
• 摩尔折射率: 126.4477 cm^3
• 极化性: 48.7082 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5