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

• ChemBase编号: 539297
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C(Cn2ncnc2)C)CC1
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C15H22N6O/c1-12(9-21-11-16-10-18-21)15(22)20-6-3-13(4-7-20)14-17-5-8-19(14)2/h5,8,10-13H,3-4,6-7,9H2,1-2H3
• InChIKey: PBNWXLLCOSMOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[2-methyl-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): -0.585181
• LogD (pH = 7.4): 0.078314506
• Log P: 0.11095102
• 摩尔折射率: 95.198 cm^3
• 极化性: 31.504557 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.25
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4