1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 823650
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: N1(C(=O)CCn2ncnc2)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CCn1cncn1
• InChI: InChI=1S/C16H24N6O/c1-20-11-8-18-15(20)6-5-14-4-2-3-9-22(14)16(23)7-10-21-13-17-12-19-21/h8,11-14H,2-7,9-10H2,1H3
• InChIKey: RJZSTMIDRHCOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3250506
• LogD (pH = 7.4): 0.37010935
• Log P: 0.40864456
• 摩尔折射率: 99.5928 cm^3
• 极化性: 33.339962 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.71
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6