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

• ChemBase编号: 395223
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2nc3c([nH]2)cccc3)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H33N5O4/c1-35-15-14-32-25(33)27(30-26(32)34,17-19-6-5-7-21(16-19)36-2)20-10-12-31(13-11-20)18-24-28-22-8-3-4-9-23(22)29-24/h3-9,16,20H,10-15,17-18H2,1-2H3,(H,28,29)(H,30,34)
• InChIKey: BIRNLYPTBZTYQJ-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]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-5-(3-methoxybenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.099539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74206537
• LogD (pH = 7.4): 2.228327
• Log P: 2.441162
• 摩尔折射率: 135.6463 cm^3
• 极化性: 53.871174 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.16
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 7