3-cyclopentyl-5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 590556
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCNCC1)C1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1C1CCCC1)(Cc1ccccc1C)C1CCNCC1
• InChI: InChI=1S/C21H29N3O2/c1-15-6-2-3-7-16(15)14-21(17-10-12-22-13-11-17)19(25)24(20(26)23-21)18-8-4-5-9-18/h2-3,6-7,17-18,22H,4-5,8-14H2,1H3,(H,23,26)
• InChIKey: JLDVZTGVJCKQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-cyclopentyl-5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-cyclopentyl-5-(2-methylbenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.766732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17413476
• LogD (pH = 7.4): 0.49580106
• Log P: 2.9263854
• 摩尔折射率: 101.4492 cm^3
• 极化性: 39.63025 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4