3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 649269
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C23H34N4O2/c1-23(2,3)17-27-12-9-20(10-13-27)29-21-7-5-6-19(14-21)22(28)26(4)11-8-18-15-24-25-16-18/h5-7,14-16,20H,8-13,17H2,1-4H3,(H,24,25)
• InChIKey: JSZKSWZXXYZJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22222565
• LogD (pH = 7.4): 1.2470232
• Log P: 3.0799954
• 摩尔折射率: 118.0414 cm^3
• 极化性: 44.974396 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.33
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8