4-(1H-1,3-benzodiazol-1-yl)-1-[2-(diethylamino)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 709870
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(C2(C(=O)O)CCN(C(=O)CN(CC)CC)CC2)cnc2c1cccc2
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2)CC
• InChI: InChI=1S/C19H26N4O3/c1-3-21(4-2)13-17(24)22-11-9-19(10-12-22,18(25)26)23-14-20-15-7-5-6-8-16(15)23/h5-8,14H,3-4,9-13H2,1-2H3,(H,25,26)
• InChIKey: QJGZGSQBZWUYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-[2-(diethylamino)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-[2-(diethylamino)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(N,N-diethylglycyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.533569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9244307
• LogD (pH = 7.4): -1.7052317
• Log P: -1.6718897
• 摩尔折射率: 98.6381 cm^3
• 极化性: 39.25717 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6