N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 557885
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(n(nc1)C)C)CNC(=O)C1CN(C(=O)CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H26N4O2/c1-15-18(13-22-23(15)2)12-21-20(26)17-8-9-19(25)24(14-17)11-10-16-6-4-3-5-7-16/h3-7,13,17H,8-12,14H2,1-2H3,(H,21,26)
• InChIKey: ZWJOGRVQVQDUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.405619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2488099
• LogD (pH = 7.4): 1.2490467
• Log P: 1.2490497
• 摩尔折射率: 112.5937 cm^3
• 极化性: 38.515095 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6