1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine

• ChemBase编号: 607410
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2nc([nH]c2)CC2CCCC2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-9-5-4-8-19(20)22(27)26-12-10-25(11-13-26)16-18-15-23-21(24-18)14-17-6-2-3-7-17/h4-5,8-9,15,17H,2-3,6-7,10-14,16H2,1H3,(H,23,24)
• InChIKey: MSLHFTAQUBRYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.259245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5476159
• LogD (pH = 7.4): 2.557784
• Log P: 2.6287613
• 摩尔折射率: 110.1053 cm^3
• 极化性: 42.333244 Å^3
• 极化表面积: 61.46 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: 1.6
• LOG S: -3.35
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6