4-(4-methyl-1H-pyrazol-3-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 705001
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C21H27N5O2/c1-14-5-6-17(26-9-3-4-19(26)27)12-18(14)23-21(28)25-10-7-16(8-11-25)20-15(2)13-22-24-20/h5-6,12-13,16H,3-4,7-11H2,1-2H3,(H,22,24)(H,23,28)
• InChIKey: JRBSWTWSKRUITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-3-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-methyl-1H-pyrazol-3-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• 别名: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.281169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3855581
• LogD (pH = 7.4): 2.3856397
• Log P: 2.3856413
• 摩尔折射率: 110.4228 cm^3
• 极化性: 40.753838 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.68
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3