N-methyl-6-oxo-1-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 444338
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCC(C(=O)N(CCc2c[nH]nc2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H26N4O2/c1-23(11-9-17-13-21-22-14-17)20(26)18-7-8-19(25)24(15-18)12-10-16-5-3-2-4-6-16/h2-6,13-14,18H,7-12,15H2,1H3,(H,21,22)
• InChIKey: RLFIADSWESQRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4380084
• LogD (pH = 7.4): 1.4381478
• Log P: 1.4381496
• 摩尔折射率: 101.8797 cm^3
• 极化性: 38.67521 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.08
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7