N-(4-butylphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 826017
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H29N5O/c1-3-4-5-17-6-8-18(9-7-17)22-20(26)25-14-12-24(13-15-25)16-19-21-10-11-23(19)2/h6-11H,3-5,12-16H2,1-2H3,(H,22,26)
• InChIKey: FPMQXMJFTYVOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butylphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(4-butylphenyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-(4-butylphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.73632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3139205
• LogD (pH = 7.4): 2.900615
• Log P: 2.9218554
• 摩尔折射率: 106.0765 cm^3
• 极化性: 39.962196 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.34
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6