6-oxo-1-(3-phenylpropyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 527031
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n12c(nnc1CCC2)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C21H27N5O2/c27-20-11-10-17(15-25(20)12-4-8-16-6-2-1-3-7-16)21(28)22-14-19-24-23-18-9-5-13-26(18)19/h1-3,6-7,17H,4-5,8-15H2,(H,22,28)
• InChIKey: WZACPDMISPYPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(3-phenylpropyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(3-phenylpropyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.289916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63381135
• LogD (pH = 7.4): 0.6341803
• Log P: 0.6341855
• 摩尔折射率: 107.8723 cm^3
• 极化性: 40.609966 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.86
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7