5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 499354
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2ccc(cc2)OCC)CC1)CC1OCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H34N4O4/c1-2-34-22-10-8-20(9-11-22)18-30-15-12-21(13-16-30)27(24-7-3-4-14-28-24)25(32)31(26(33)29-27)19-23-6-5-17-35-23/h3-4,7-11,14,21,23H,2,5-6,12-13,15-19H2,1H3,(H,29,33)
• InChIKey: MXOLCMRCGIXLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-ethoxybenzyl)-4-piperidinyl]-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.664534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11806778
• LogD (pH = 7.4): 1.8954147
• Log P: 2.7836266
• 摩尔折射率: 132.0847 cm^3
• 极化性: 51.61513 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.04
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6