5-(3-phenylpropyl)-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 355415
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3ncccc3cc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C27H30N4O2/c32-25-27(30-26(33)29-25,14-4-8-20-6-2-1-3-7-20)23-12-16-31(17-13-23)19-21-10-11-22-9-5-15-28-24(22)18-21/h1-3,5-7,9-11,15,18,23H,4,8,12-14,16-17,19H2,(H2,29,30,32,33)
• InChIKey: WTJGCCPFVLPQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpropyl)-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-phenylpropyl)-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-phenylpropyl)-5-[1-(7-quinolinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.202785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0883914
• LogD (pH = 7.4): 2.7962415
• Log P: 3.9082215
• 摩尔折射率: 128.1287 cm^3
• 极化性: 51.06582 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.21
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7