N-{1-[1-(3-acetamidopropanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 440864
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)CCNC(=O)C)CC1)C)Cn1nccc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C25H35N5O3/c1-19-7-4-5-8-22(19)17-23(28(3)25(33)18-30-14-6-12-27-30)21-10-15-29(16-11-21)24(32)9-13-26-20(2)31/h4-8,12,14,21,23H,9-11,13,15-18H2,1-3H3,(H,26,31)
• InChIKey: RYJCSPAASZIXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-acetamidopropanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(3-acetamidopropanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-[1-(N-acetyl-beta-alanyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.777229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9517397
• LogD (pH = 7.4): 0.9518508
• Log P: 0.9518522
• 摩尔折射率: 138.7838 cm^3
• 极化性: 49.023945 Å^3
• 极化表面积: 87.54 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: 1.26
• LOG S: -2.85
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 9