4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 865446
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)CC2CCCC2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-17-5-4-8-19(11-17)14-26-10-9-25(16-22(26)27)15-20-13-23-21(24-20)12-18-6-2-3-7-18/h4-5,8,11,13,18H,2-3,6-7,9-10,12,14-16H2,1H3,(H,23,24)
• InChIKey: UHGHYLGJGXYAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.259064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9967511
• LogD (pH = 7.4): 2.9744437
• Log P: 3.0430067
• 摩尔折射率: 108.0353 cm^3
• 极化性: 41.79799 Å^3
• 极化表面积: 52.23 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: 2.48
• LOG S: -3.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6