5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 543808
• 分子式: C24H32ClN3O2
• 平均质量: 429.98278
• 单一同位素质量: 429.21830496
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(CC=C(C)C)CC1)CC1CC1
• Canonical SMILES: CC(=CCN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CC1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C24H32ClN3O2/c1-17(2)9-12-27-13-10-20(11-14-27)24(15-19-5-3-4-6-21(19)25)22(29)28(23(30)26-24)16-18-7-8-18/h3-6,9,18,20H,7-8,10-16H2,1-2H3,(H,26,30)
• InChIKey: MZQTYYPHDGMUOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.114409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3255394
• LogD (pH = 7.4): 3.0473304
• Log P: 4.307779
• 摩尔折射率: 121.1545 cm^3
• 极化性: 46.857117 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7