2-methoxy-1-(4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 675157
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H28N6O3/c1-26-12-16(24)21-4-2-15(3-5-21)17(25)22-9-6-20(7-10-22)8-11-23-14-18-13-19-23/h13-15H,2-12H2,1H3
• InChIKey: WCGMQSMJTNRIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.669107
• LogD (pH = 7.4): -1.7019063
• Log P: -1.6533567
• 摩尔折射率: 108.9268 cm^3
• 极化性: 37.05206 Å^3
• 极化表面积: 83.8 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: 6
• 质子供体: 0
• Log P: -1.31
• LOG S: -2.05
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6