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

• ChemBase编号: 357411
• 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)Cc2c3c(ccc2)cccc3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H35N3O4/c1-2-14-28(26(33)31(27(34)29-28)19-23-10-6-17-35-23)22-12-15-30(16-13-22)25(32)18-21-9-5-8-20-7-3-4-11-24(20)21/h3-5,7-9,11,22-23H,2,6,10,12-19H2,1H3,(H,29,34)
• InChIKey: KRQLMORSYYYZQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6201315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3419752
• LogD (pH = 7.4): 3.3419497
• Log P: 3.3419757
• 摩尔折射率: 133.4935 cm^3
• 极化性: 53.1052 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: -6.15
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5