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

• ChemBase编号: 380471
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C27H32N4O4/c1-19-6-2-3-7-20(19)16-24(32)30-13-10-21(11-14-30)27(22-8-4-12-28-17-22)25(33)31(26(34)29-27)18-23-9-5-15-35-23/h2-4,6-8,12,17,21,23H,5,9-11,13-16,18H2,1H3,(H,29,34)
• InChIKey: GQYUQARGFODVQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.738521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9915577
• LogD (pH = 7.4): 2.0478423
• Log P: 2.048822
• 摩尔折射率: 130.6666 cm^3
• 极化性: 50.554565 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.66
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6