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

• ChemBase编号: 355030
• 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)[C@@H](NC(=O)C)C)CC1)C)Cn1nccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C)C
• InChI: InChI=1S/C25H35N5O3/c1-18-8-5-6-9-22(18)16-23(28(4)24(32)17-30-13-7-12-26-30)21-10-14-29(15-11-21)25(33)19(2)27-20(3)31/h5-9,12-13,19,21,23H,10-11,14-17H2,1-4H3,(H,27,31)/t19-,23?/m0/s1
• InChIKey: BCEDNWYYBNXLHH-HSTJUUNISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.825642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2834914
• LogD (pH = 7.4): 1.2836008
• Log P: 1.2836037
• 摩尔折射率: 138.5783 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.02
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8