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

• ChemBase编号: 434043
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1cccnc1OC
• InChI: InChI=1S/C18H24N4O3/c1-24-17(23)11-15-10-16(21-20-15)13-5-8-22(9-6-13)12-14-4-3-7-19-18(14)25-2/h3-4,7,10,13H,5-6,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: ZPFOVCJWEJTXGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67288125
• LogD (pH = 7.4): 1.0811486
• Log P: 1.7206696
• 摩尔折射率: 95.3527 cm^3
• 极化性: 36.421257 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.38
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7