1-(1H-1,3-benzodiazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 602604
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-12-9-21-23(10-12)18(17(25)26)4-6-22(7-5-18)16(24)13-2-3-14-15(8-13)20-11-19-14/h2-3,8-11H,4-7H2,1H3,(H,19,20)(H,25,26)
• InChIKey: UWTPLZZCRMDNFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-benzimidazol-5-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6353264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57277906
• LogD (pH = 7.4): -2.1354938
• Log P: 0.025193855
• 摩尔折射率: 105.4303 cm^3
• 极化性: 36.4982 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3