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

• ChemBase编号: 356450
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cn(nc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cnn(c1)C)OC
• InChI: InChI=1S/C21H30N4O4/c1-24-14-16(13-23-24)15-25-9-6-17(7-10-25)29-20-12-18(28-3)4-5-19(20)21(26)22-8-11-27-2/h4-5,12-14,17H,6-11,15H2,1-3H3,(H,22,26)
• InChIKey: DXHKNTCFGYEAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)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): -1.3178977
• LogD (pH = 7.4): 0.38772318
• Log P: 0.86438346
• 摩尔折射率: 122.9701 cm^3
• 极化性: 42.602036 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.45
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7