N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 428615
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nnn(c1)CC)NC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C16H25N7O/c1-3-22-12-15(19-20-22)18-16(24)23-9-5-4-6-14(23)7-10-21-11-8-17-13(21)2/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,18,24)
• InChIKey: LZEWAVAOXMWIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.864523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31022525
• LogD (pH = 7.4): 1.0780112
• Log P: 1.3230971
• 摩尔折射率: 104.7724 cm^3
• 极化性: 34.414185 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.71
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5