5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 327454
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC2CC2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)CC1CC1
• InChI: InChI=1S/C23H32N4O3/c1-2-11-23(18-8-13-26(14-9-18)20(28)16-17-6-7-17)21(29)27(22(30)25-23)15-10-19-5-3-4-12-24-19/h3-5,12,17-18H,2,6-11,13-16H2,1H3,(H,25,30)
• InChIKey: UJIUQBOIGGQTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-cyclopropylacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(cyclopropylacetyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.505227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8493227
• LogD (pH = 7.4): 1.8926355
• Log P: 1.8932531
• 摩尔折射率: 112.6739 cm^3
• 极化性: 44.03446 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.11
• LOG S: -5.15
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6