2-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 822209
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cn(nc2)CC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cnn(c1)CC)OC
• InChI: InChI=1S/C22H32N4O4/c1-4-26-16-17(14-24-26)15-25-10-7-18(8-11-25)30-21-13-19(29-3)5-6-20(21)22(27)23-9-12-28-2/h5-6,13-14,16,18H,4,7-12,15H2,1-3H3,(H,23,27)
• InChIKey: LLAZTYDODUGGNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.89265454
• LogD (pH = 7.4): 0.791194
• Log P: 1.2211914
• 摩尔折射率: 127.7187 cm^3
• 极化性: 44.438705 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.82
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7