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

• ChemBase编号: 680599
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cn(nc1C)CC)OC
• InChI: InChI=1S/C23H34N4O4/c1-5-27-16-18(17(2)25-27)15-26-11-8-19(9-12-26)31-22-14-20(30-4)6-7-21(22)23(28)24-10-13-29-3/h6-7,14,16,19H,5,8-13,15H2,1-4H3,(H,24,28)
• InChIKey: AAZGIUCIBABDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(1-ethyl-3-methyl-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): -0.9448342
• LogD (pH = 7.4): 0.7907278
• Log P: 1.3525616
• 摩尔折射率: 132.3102 cm^3
• 极化性: 46.197353 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: 1.79
• LOG S: -4.3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7