4-(1H-1,3-benzodiazol-1-yl)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 737039
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(C2(C(=O)O)CCN(Cc3ncnn3CC)CC2)cnc2c1cccc2
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-2-24-16(19-12-21-24)11-22-9-7-18(8-10-22,17(25)26)23-13-20-14-5-3-4-6-15(14)23/h3-6,12-13H,2,7-11H2,1H3,(H,25,26)
• InChIKey: VTGJLIIZMVLLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0890687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5552262
• LogD (pH = 7.4): -1.6979172
• Log P: -1.4335326
• 摩尔折射率: 108.2064 cm^3
• 极化性: 37.965897 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.21
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5