5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 324407
• 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)c2c(cc(cc2)C)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1cccnc1
• InChI: InChI=1S/C27H32N4O4/c1-18-7-8-23(19(2)15-18)24(32)30-12-9-20(10-13-30)27(21-5-3-11-28-16-21)25(33)31(26(34)29-27)17-22-6-4-14-35-22/h3,5,7-8,11,15-16,20,22H,4,6,9-10,12-14,17H2,1-2H3,(H,29,34)
• InChIKey: BMISLYHHJFZWHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7708435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5248137
• LogD (pH = 7.4): 2.5811124
• Log P: 2.582078
• 摩尔折射率: 131.6564 cm^3
• 极化性: 50.267242 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -6.44
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5