methyl 2-(5-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase编号: 524355
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O3/c1-25-18(24)12-15-10-16(21-20-15)13-5-8-22(9-6-13)17(23)11-14-4-2-3-7-19-14/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: LNMMRJVZFVGPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• IUPAC传统名: methyl 2-(5-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• 别名: methyl {5-[1-(pyridin-2-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

理论计算性质

JChem

• 摩尔折射率: 92.5845 cm^3
• 极化性: 35.515167 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.130294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97920245
• LogD (pH = 7.4): 1.0061316
• Log P: 1.0064948

Provided by Chembridge

• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.0