5-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 339800
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cn2cnc3c2cccc3)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)Cn1cnc2c1cccc2
• InChI: InChI=1S/C27H29N5O3/c1-27(25(34)32(26(35)29-27)21-14-18-6-2-3-7-19(18)15-21)20-10-12-30(13-11-20)24(33)16-31-17-28-22-8-4-5-9-23(22)31/h2-9,17,20-21H,10-16H2,1H3,(H,29,35)
• InChIKey: YKRHPTPTNFTKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(1H-benzimidazol-1-ylacetyl)-4-piperidinyl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.541225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1543932
• LogD (pH = 7.4): 2.4243333
• Log P: 2.4297779
• 摩尔折射率: 130.5952 cm^3
• 极化性: 51.45445 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -6.59
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4