N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 791116
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCn1nc(cc1C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15-12-16(2)25(23-15)11-10-22-21(27)18-8-9-20(26)24(14-18)13-17-6-4-5-7-19(17)28-3/h4-7,12,18H,8-11,13-14H2,1-3H3,(H,22,27)
• InChIKey: KABVLWUDMKFNPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.414043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0083556
• LogD (pH = 7.4): 1.0112975
• Log P: 1.0113351
• 摩尔折射率: 118.3698 cm^3
• 极化性: 41.04418 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: 1.54
• LOG S: -4.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6