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

• ChemBase编号: 328268
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)CC1CC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CC1)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C17H22N4O2/c22-15-17(13-5-8-18-9-6-13,14-2-1-7-19-10-14)20-16(23)21(15)11-12-3-4-12/h1-2,7,10,12-13,18H,3-6,8-9,11H2,(H,20,23)
• InChIKey: WKVNLGNEOIJRNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.974313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.825192
• LogD (pH = 7.4): -2.0976374
• Log P: 0.05360065
• 摩尔折射率: 85.0249 cm^3
• 极化性: 33.293907 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4