3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(1-ethyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 447894
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnn(c1)CC)NC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N7O/c1-2-25-12-17(22-23-25)21-18(26)24-9-5-6-13(11-24)10-16-19-14-7-3-4-8-15(14)20-16/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,19,20)(H,21,26)
• InChIKey: RKZYPPKAFQVTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(1-ethyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(1-ethyl-1,2,3-triazol-4-yl)piperidine-1-carboxamide
• 别名: 3-(1H-benzimidazol-2-ylmethyl)-N-(1-ethyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.825946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0334764
• LogD (pH = 7.4): 2.26442
• Log P: 2.2685928
• 摩尔折射率: 111.3591 cm^3
• 极化性: 38.27133 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.54
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4