N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 483283
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N1CCCC(C1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-5-6-15(21-18(25)12-27-2)10-17(13)22-19(26)24-9-3-4-14(11-24)16-7-8-20-23-16/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,20,23)(H,21,25)(H,22,26)
• InChIKey: ONXSCMTYDLGGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-{5-[(methoxyacetyl)amino]-2-methylphenyl}-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.84208
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7628495
• LogD (pH = 7.4): 1.7629342
• Log P: 1.7629368
• 摩尔折射率: 105.6698 cm^3
• 极化性: 38.591843 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.28
• LOG S: -3.0
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5