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

• ChemBase编号: 382314
• 分子式: C27H34FN3O4
• 平均质量: 483.5749632
• 单一同位素质量: 483.2533348
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(OCC)cccc2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1ccccc1OCC
• InChI: InChI=1S/C27H34FN3O4/c1-3-35-24-7-5-4-6-21(24)19-30-14-12-22(13-15-30)27(18-20-8-10-23(28)11-9-20)25(32)31(16-17-34-2)26(33)29-27/h4-11,22H,3,12-19H2,1-2H3,(H,29,33)
• InChIKey: DWUQZNDLVZVENN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.76452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8939415
• LogD (pH = 7.4): 2.6668975
• Log P: 3.5812473
• 摩尔折射率: 132.3738 cm^3
• 极化性: 51.0699 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7