1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 490863
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-18(13-16-6-5-15-3-1-2-4-17(15)16)22-10-7-20(8-11-22,19(25)26)23-12-9-21-14-23/h1-4,9,12,14,16H,5-8,10-11,13H2,(H,25,26)
• InChIKey: UPOKAAAJEKZENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.634072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8169326
• LogD (pH = 7.4): 0.10029145
• Log P: 0.8412673
• 摩尔折射率: 96.8667 cm^3
• 极化性: 37.191654 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4