N-(4-butylphenyl)-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 497715
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H26N4O/c1-2-3-5-17-7-9-18(10-8-17)22-20(25)24-14-12-23(13-15-24)19-6-4-11-21-16-19/h4,6-11,16H,2-3,5,12-15H2,1H3,(H,22,25)
• InChIKey: UYHIGBBAAVYRAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.736148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.404684
• LogD (pH = 7.4): 3.6867402
• Log P: 3.6924574
• 摩尔折射率: 102.627 cm^3
• 极化性: 38.26403 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.32
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5