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

• ChemBase编号: 407351
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(cc2)cccc3)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H31N3O2/c32-26-28(30-27(33)29-26,16-6-9-21-7-2-1-3-8-21)25-14-17-31(18-15-25)20-22-12-13-23-10-4-5-11-24(23)19-22/h1-5,7-8,10-13,19,25H,6,9,14-18,20H2,(H2,29,30,32,33)
• InChIKey: SQLGGTJLWGLBAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.213371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7823613
• LogD (pH = 7.4): 3.4104068
• Log P: 4.693366
• 摩尔折射率: 130.6576 cm^3
• 极化性: 51.977825 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.84
• LOG S: -5.61
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7