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

• ChemBase编号: 829363
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(C2(C(=O)O)CCN(Cc3nc([nH]c3)C)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]c(n1)C)n1cnc2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-13-19-10-14(21-13)11-22-8-6-18(7-9-22,17(24)25)23-12-20-15-4-2-3-5-16(15)23/h2-5,10,12H,6-9,11H2,1H3,(H,19,21)(H,24,25)
• InChIKey: ZDJOZEBEZTZXTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2531488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7429292
• LogD (pH = 7.4): -1.5652391
• Log P: -1.5210924
• 摩尔折射率: 92.9266 cm^3
• 极化性: 37.01006 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -4.25
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4