5-benzyl-5-(piperidin-4-yl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 569262
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H24N4O2/c26-19-21(18-8-11-22-12-9-18,13-16-5-2-1-3-6-16)24-20(27)25(19)15-17-7-4-10-23-14-17/h1-7,10,14,18,22H,8-9,11-13,15H2,(H,24,27)
• InChIKey: IMKIVUMGHPWVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(piperidin-4-yl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(piperidin-4-yl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-piperidin-4-yl-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.381003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6071818
• LogD (pH = 7.4): -0.8664293
• Log P: 1.4715065
• 摩尔折射率: 102.4505 cm^3
• 极化性: 39.92092 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.17
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5