5-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 407122
• 分子式: C25H30ClN3O4
• 平均质量: 471.9764
• 单一同位素质量: 471.19248414
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2c(c(c(cc2)OC)OC)Cl)CC1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C25H30ClN3O4/c1-32-20-9-8-18(21(26)22(20)33-2)16-29-14-11-19(12-15-29)25(23(30)27-24(31)28-25)13-10-17-6-4-3-5-7-17/h3-9,19H,10-16H2,1-2H3,(H2,27,28,30,31)
• InChIKey: UWVOZUUCHLPUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-chloro-3,4-dimethoxybenzyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.8987875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8144194
• LogD (pH = 7.4): 3.4462025
• Log P: 3.7959788
• 摩尔折射率: 127.3376 cm^3
• 极化性: 49.609764 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.5
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6