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

• ChemBase编号: 442498
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C1(=O)C(N(Cc2nc([nH]c2)CC2CCCC2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H32N4O/c1-3-4-9-17-19(24)22(2)10-11-23(17)14-16-13-20-18(21-16)12-15-7-5-6-8-15/h13,15,17H,3-12,14H2,1-2H3,(H,20,21)
• InChIKey: BHVNWUZGOLOLFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.258943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6170837
• LogD (pH = 7.4): 2.7077932
• Log P: 2.785536
• 摩尔折射率: 96.6014 cm^3
• 极化性: 37.803463 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7