N-(4-cyanophenyl)-3-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 472444
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2ccc(C#N)cc2)CCC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCCN(C1)C(=O)Nc1ccc(cc1)C#N
• InChI: InChI=1S/C18H23N7O/c1-20-10-17-13-25(23-22-17)12-15-3-2-8-24(11-15)18(26)21-16-6-4-14(9-19)5-7-16/h4-7,13,15,20H,2-3,8,10-12H2,1H3,(H,21,26)
• InChIKey: OGEYPRHHOCOTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyanophenyl)-3-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-cyanophenyl)-3-({4-[(methylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• 别名: N-(4-cyanophenyl)-3-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.123986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.290455
• LogD (pH = 7.4): 0.44378114
• Log P: 1.1797038
• 摩尔折射率: 111.3391 cm^3
• 极化性: 37.39659 Å^3
• 极化表面积: 98.87 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.45
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 5