3-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 452049
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-15-19(2)21(22(16-18)27-11-4-9-25-27)17-26-12-7-20(8-13-26)5-6-23(28)24-10-14-29-3/h4,9,11,15-16,20H,5-8,10,12-14,17H2,1-3H3,(H,24,28)
• InChIKey: WKYFWJKTDKOCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.004751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28984198
• LogD (pH = 7.4): 0.9697733
• Log P: 3.1033425
• 摩尔折射率: 118.3652 cm^3
• 极化性: 45.733406 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8