4-(1H-1,3-benzodiazol-1-yl)-1-(3-cyanopyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 640018
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(C2(C(=O)O)CCN(c3c(C#N)cccn3)CC2)cnc2c1cccc2
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H17N5O2/c20-12-14-4-3-9-21-17(14)23-10-7-19(8-11-23,18(25)26)24-13-22-15-5-1-2-6-16(15)24/h1-6,9,13H,7-8,10-11H2,(H,25,26)
• InChIKey: DNIQOAIDVCUQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(3-cyanopyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(3-cyanopyridin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(3-cyanopyridin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2504594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9249596
• LogD (pH = 7.4): -0.53357065
• Log P: 1.1719855
• 摩尔折射率: 95.8174 cm^3
• 极化性: 37.14189 Å^3
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 3