5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 341971
• 分子式: C27H40FN3O3
• 平均质量: 473.6232032
• 单一同位素质量: 473.30537038
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)CC(CCC=C(C)C)C)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C27H40FN3O3/c1-20(2)7-5-8-21(3)19-30-13-11-23(12-14-30)27(18-22-9-6-10-24(28)17-22)25(32)31(15-16-34-4)26(33)29-27/h6-7,9-10,17,21,23H,5,8,11-16,18-19H2,1-4H3,(H,29,33)
• InChIKey: WQZHHBAPGYUWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-5-(3-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.088584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1325606
• LogD (pH = 7.4): 2.2454937
• Log P: 4.327661
• 摩尔折射率: 134.0962 cm^3
• 极化性: 51.594563 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10