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

• ChemBase编号: 547377
• 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)(c1ncccc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1ccccc1C
• InChI: InChI=1S/C27H32N4O4/c1-19-7-2-3-8-20(19)17-24(32)30-14-11-21(12-15-30)27(23-10-4-5-13-28-23)25(33)31(26(34)29-27)18-22-9-6-16-35-22/h2-5,7-8,10,13,21-22H,6,9,11-12,14-18H2,1H3,(H,29,34)
• InChIKey: OYGXPXABCSPIBQ-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-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-methylphenyl)acetyl]-4-piperidinyl}-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.572882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4283357
• LogD (pH = 7.4): 2.4343035
• Log P: 2.4346724
• 摩尔折射率: 130.2946 cm^3
• 极化性: 50.55576 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: -5.52
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6