3-[2-(dimethylamino)ethyl]-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 499416
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2cc(F)ccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C27H33FN4O3/c1-30(2)17-18-32-25(34)27(29-26(32)35,14-11-20-7-4-3-5-8-20)22-12-15-31(16-13-22)24(33)21-9-6-10-23(28)19-21/h3-10,19,22H,11-18H2,1-2H3,(H,29,35)
• InChIKey: KRRUQUQYNNYUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-[1-(3-fluorobenzoyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.24379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3550895
• LogD (pH = 7.4): 2.1022155
• Log P: 3.248895
• 摩尔折射率: 133.0677 cm^3
• 极化性: 50.695213 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.73
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7