N-(4-methoxy-3,5-dimethylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 412670
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H24N4O2/c1-14-12-16(13-15(2)18(14)25-3)21-19(24)23-10-8-22(9-11-23)17-4-6-20-7-5-17/h4-7,12-13H,8-11H2,1-3H3,(H,21,24)
• InChIKey: XNRYHQNSFRQQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-3,5-dimethylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-3,5-dimethylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(4-methoxy-3,5-dimethylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.050404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.731571
• LogD (pH = 7.4): 1.8798835
• Log P: 2.7145016
• 摩尔折射率: 100.3284 cm^3
• 极化性: 37.018753 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3