5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 351291
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C27H32FN3O4/c1-18-6-4-9-23(19(18)2)24(32)30-12-10-21(11-13-30)27(17-20-7-5-8-22(28)16-20)25(33)31(14-15-35-3)26(34)29-27/h4-9,16,21H,10-15,17H2,1-3H3,(H,29,34)
• InChIKey: SVKOERADGBVBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dimethylbenzoyl)-4-piperidinyl]-5-(3-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.771765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7655466
• LogD (pH = 7.4): 3.7653666
• Log P: 3.765549
• 摩尔折射率: 131.5735 cm^3
• 极化性: 49.731636 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -6.21
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6