N-(4-methoxy-3-propanamidophenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 721249
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H25N5O3/c1-3-19(26)23-17-14-15(4-5-18(17)28-2)22-20(27)25-12-10-24(11-13-25)16-6-8-21-9-7-16/h4-9,14H,3,10-13H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: JNPGOGDXOJKQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-3-propanamidophenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-3-propanamidophenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-[4-methoxy-3-(propionylamino)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.312723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6429744
• LogD (pH = 7.4): 0.79128206
• Log P: 1.625905
• 摩尔折射率: 109.7359 cm^3
• 极化性: 40.230377 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.76
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5