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

• ChemBase编号: 819925
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cn(nc2)C)CC)C1)Cc1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O3/c1-4-24(14-17-11-22-23(2)12-17)21(27)18-8-9-20(26)25(15-18)13-16-6-5-7-19(10-16)28-3/h5-7,10-12,18H,4,8-9,13-15H2,1-3H3
• InChIKey: FTNHBNKGJKIBNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1835593
• LogD (pH = 7.4): 1.1836389
• Log P: 1.1836399
• 摩尔折射率: 118.7975 cm^3
• 极化性: 41.117992 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.74
• LOG S: -2.63
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7