4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

• ChemBase编号: 480251
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O2/c1-16(2)15-27-18-6-4-5-17(13-18)22-20(26)25-11-9-24(10-12-25)14-19-21-7-8-23(19)3/h4-8,13H,1,9-12,14-15H2,2-3H3,(H,22,26)
• InChIKey: PUUHKWHRJFFAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.988645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2856897
• LogD (pH = 7.4): 1.8705484
• Log P: 1.8916678
• 摩尔折射率: 107.1402 cm^3
• 极化性: 40.47577 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.2
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6