4-(2-cyclopentylacetyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 416322
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC2CCCC2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H26N2O3/c1-24-17-8-4-7-16(11-17)13-20-9-10-21(14-19(20)23)18(22)12-15-5-2-3-6-15/h4,7-8,11,15H,2-3,5-6,9-10,12-14H2,1H3
• InChIKey: JYKJFNZGWWWEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopentylacetyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-cyclopentylacetyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(cyclopentylacetyl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7882683
• LogD (pH = 7.4): 1.7882686
• Log P: 1.7882686
• 摩尔折射率: 92.2426 cm^3
• 极化性: 35.904556 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5