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

• ChemBase编号: 448479
• 分子式: C24H28ClN3O2S
• 平均质量: 458.01602
• 单一同位素质量: 457.15907583
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2cscc2)CC1)CC1CC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CC1)(Cc1ccccc1Cl)C1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C24H28ClN3O2S/c25-21-4-2-1-3-19(21)13-24(22(29)28(23(30)26-24)15-17-5-6-17)20-7-10-27(11-8-20)14-18-9-12-31-16-18/h1-4,9,12,16-17,20H,5-8,10-11,13-15H2,(H,26,30)
• InChIKey: UTXPYXWJDOPDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.904595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.619676
• LogD (pH = 7.4): 3.3787508
• Log P: 4.451448
• 摩尔折射率: 123.7547 cm^3
• 极化性: 47.991196 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: 4.56
• LOG S: -5.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7