1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 838464
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc2c1non2)n1ccnc1C
• InChI: InChI=1S/C17H19N5O3/c1-12-18-7-10-22(12)17(16(23)24)5-8-21(9-6-17)11-13-3-2-4-14-15(13)20-25-19-14/h2-4,7,10H,5-6,8-9,11H2,1H3,(H,23,24)
• InChIKey: SMZJWELUXYWGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7419224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5728018
• LogD (pH = 7.4): -1.6213434
• Log P: -1.570446
• 摩尔折射率: 90.6151 cm^3
• 极化性: 35.3602 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.68
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4