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

• ChemBase编号: 851414
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C(CCn1nccc1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(CCn1cccn1)C)OC
• InChI: InChI=1S/C23H34N4O4/c1-18(7-15-27-12-4-10-25-27)26-13-8-19(9-14-26)31-22-17-20(30-3)5-6-21(22)23(28)24-11-16-29-2/h4-6,10,12,17-19H,7-9,11,13-16H2,1-3H3,(H,24,28)
• InChIKey: AHFNTUYXYVQCKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.824168
• LogD (pH = 7.4): -0.27339536
• Log P: 1.4181659
• 摩尔折射率: 131.7307 cm^3
• 极化性: 46.28033 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.84
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 9