5-(3-phenylpropyl)-5-(piperidin-4-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 414156
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)CCn1nccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCn1cccn1)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H29N5O2/c28-20-22(19-9-13-23-14-10-19,11-4-8-18-6-2-1-3-7-18)25-21(29)27(20)17-16-26-15-5-12-24-26/h1-3,5-7,12,15,19,23H,4,8-11,13-14,16-17H2,(H,25,29)
• InChIKey: WYISCHWXTGDSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpropyl)-5-(piperidin-4-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-phenylpropyl)-5-(piperidin-4-yl)-3-[2-(pyrazol-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(3-phenylpropyl)-5-piperidin-4-yl-3-[2-(1H-pyrazol-1-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.63515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9236716
• LogD (pH = 7.4): -0.25360036
• Log P: 2.1535413
• 摩尔折射率: 122.1892 cm^3
• 极化性: 43.08367 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8