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

• ChemBase编号: 530156
• 分子式: C26H30FN5O3
• 平均质量: 479.5465032
• 单一同位素质量: 479.23326807
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c([nH]2)cccc3)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H30FN5O3/c1-35-15-14-32-24(33)26(30-25(32)34,16-18-6-8-20(27)9-7-18)19-10-12-31(13-11-19)17-23-28-21-4-2-3-5-22(21)29-23/h2-9,19H,10-17H2,1H3,(H,28,29)(H,30,34)
• InChIKey: FEAZEJMGXWKDRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.750059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0324353
• LogD (pH = 7.4): 2.5245283
• Log P: 2.7415352
• 摩尔折射率: 129.3995 cm^3
• 极化性: 51.0133 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.85
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7