2-(4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 361029
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H25N7O/c1-21-11-8-18-15(21)6-5-13-4-2-3-9-23(13)16(24)14-12-22(10-7-17)20-19-14/h8,11-13H,2-7,9-10,17H2,1H3
• InChIKey: PNNXNDZXRUWRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-[4-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4877062
• LogD (pH = 7.4): -1.9650416
• Log P: 0.24574172
• 摩尔折射率: 102.8257 cm^3
• 极化性: 34.595284 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.84
• LOG S: -1.35
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6