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

• ChemBase编号: 402004
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCn1nccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCn1cccn1
• InChI: InChI=1S/C19H24N4O3/c1-26-17-5-2-4-15(12-17)13-22-14-16(6-7-18(22)24)19(25)20-9-11-23-10-3-8-21-23/h2-5,8,10,12,16H,6-7,9,11,13-14H2,1H3,(H,20,25)
• InChIKey: CFZNMHDMPQXHBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6802709
• LogD (pH = 7.4): 0.680402
• Log P: 0.68040365
• 摩尔折射率: 108.6286 cm^3
• 极化性: 37.525745 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.76
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6