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

• ChemBase编号: 467781
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1C(=O)C(NC1=O)(C1CCN(CCC(c2ccccc2)C)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C27H35N3O2/c1-21(23-12-6-3-7-13-23)14-18-30-19-15-24(16-20-30)27(25(31)28-26(32)29-27)17-8-11-22-9-4-2-5-10-22/h2-7,9-10,12-13,21,24H,8,11,14-20H2,1H3,(H2,28,29,31,32)
• InChIKey: LTMBWCHZPFTMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.272587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5889678
• LogD (pH = 7.4): 2.8794954
• Log P: 4.6381383
• 摩尔折射率: 128.112 cm^3
• 极化性: 49.89086 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.75
• LOG S: -5.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9