1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 839510
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CN(C(=O)CC1)Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H30N4O3/c1-15-19(16(2)25(4)23-15)14-24(3)22(28)18-10-11-21(27)26(13-18)12-17-8-6-7-9-20(17)29-5/h6-9,18H,10-14H2,1-5H3
• InChIKey: DFDIQACYFUERDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1556914
• LogD (pH = 7.4): 1.1577373
• Log P: 1.1577635
• 摩尔折射率: 123.7901 cm^3
• 极化性: 42.799747 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.07
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6