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

• ChemBase编号: 315181
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCn1nc(cc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCn1ccc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-8-10-24(22-15)11-9-21-20(26)17-6-7-19(25)23(14-17)13-16-4-3-5-18(12-16)27-2/h3-5,8,10,12,17H,6-7,9,11,13-14H2,1-2H3,(H,21,26)
• InChIKey: UKSVODGWDNLSGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.232193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81071776
• LogD (pH = 7.4): 0.8117605
• Log P: 0.81177384
• 摩尔折射率: 113.2201 cm^3
• 极化性: 39.28401 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: 1.27
• LOG S: -3.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6