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

• ChemBase编号: 645652
• 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)c2c(cc(cc2)C)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H32N4O4/c1-18-8-9-22(19(2)16-18)24(32)30-13-10-20(11-14-30)27(23-7-3-4-12-28-23)25(33)31(26(34)29-27)17-21-6-5-15-35-21/h3-4,7-9,12,16,20-21H,5-6,10-11,13-15,17H2,1-2H3,(H,29,34)
• InChIKey: QLFJJASDZNRXOR-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-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,4-dimethylbenzoyl)-4-piperidinyl]-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.605188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9615917
• LogD (pH = 7.4): 2.9675803
• Log P: 2.9679284
• 摩尔折射率: 131.2844 cm^3
• 极化性: 50.26843 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: -6.36
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5