5-{1-[2-(naphthalen-2-yl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 342832
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc3c(cc2)cccc3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H35N3O4/c1-2-13-28(26(33)31(27(34)29-28)19-24-8-5-16-35-24)23-11-14-30(15-12-23)25(32)18-20-9-10-21-6-3-4-7-22(21)17-20/h3-4,6-7,9-10,17,23-24H,2,5,8,11-16,18-19H2,1H3,(H,29,34)
• InChIKey: ZVPQULHNEAUIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(naphthalen-2-yl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(naphthalen-2-yl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(2-naphthylacetyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.598267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3419752
• LogD (pH = 7.4): 3.3419485
• Log P: 3.3419757
• 摩尔折射率: 133.4935 cm^3
• 极化性: 53.1046 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 4.42
• LOG S: -6.24
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5