1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 430113
• 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(Cc2cc3c(non3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)non2)n1ccnc1C
• InChI: InChI=1S/C17H19N5O3/c1-12-18-6-9-22(12)17(16(23)24)4-7-21(8-5-17)11-13-2-3-14-15(10-13)20-25-19-14/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,23,24)
• InChIKey: WZIMLEDCGWDUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3407764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5245514
• LogD (pH = 7.4): -1.5284708
• Log P: -1.4978989
• 摩尔折射率: 90.6151 cm^3
• 极化性: 35.359123 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