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

• ChemBase编号: 463560
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(CC1)CC(C)C)CC1CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CC1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C23H32ClN3O2/c1-16(2)14-26-11-9-19(10-12-26)23(13-18-5-3-4-6-20(18)24)21(28)27(22(29)25-23)15-17-7-8-17/h3-6,16-17,19H,7-15H2,1-2H3,(H,25,29)
• InChIKey: MKDCIAWZOTYRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8148746
• LogD (pH = 7.4): 2.1267385
• Log P: 4.039862
• 摩尔折射率: 115.7805 cm^3
• 极化性: 45.260143 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: 4.59
• LOG S: -4.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6