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

• ChemBase编号: 397397
• 分子式: C27H32ClN3O3
• 平均质量: 482.01428
• 单一同位素质量: 481.21321958
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2c(OC)cccc2)CC1)CC1CC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)C1(Cc2ccccc2Cl)NC(=O)N(C1=O)CC1CC1
• InChI: InChI=1S/C27H32ClN3O3/c1-34-24-9-5-3-7-21(24)18-30-14-12-22(13-15-30)27(16-20-6-2-4-8-23(20)28)25(32)31(26(33)29-27)17-19-10-11-19/h2-9,19,22H,10-18H2,1H3,(H,29,33)
• InChIKey: MBJXLGCXWFFLLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.799066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.819926
• LogD (pH = 7.4): 3.592666
• Log P: 4.5133348
• 摩尔折射率: 133.1121 cm^3
• 极化性: 51.844585 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7