N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 542074
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)CCC(C(=O)N(CCc2c([nH]nc2C)C)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H30N4O3/c1-15-20(16(2)24-23-15)10-11-25(3)22(28)18-8-9-21(27)26(14-18)13-17-6-5-7-19(12-17)29-4/h5-7,12,18H,8-11,13-14H2,1-4H3,(H,23,24)
• InChIKey: RRLZPOJZGGDKRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3193555
• LogD (pH = 7.4): 1.3227057
• Log P: 1.3227485
• 摩尔折射率: 113.3291 cm^3
• 极化性: 42.88076 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.49
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6