4-{2-[cyclopentyl(methyl)amino]acetyl}-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 525537
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN(C(=O)CN(C2CCCC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-20(15-7-3-4-8-15)13-18(23)21-11-12-22(19(24)14-21)16-9-5-6-10-17(16)25-2/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3
• InChIKey: ULBKTFFGZHQLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[cyclopentyl(methyl)amino]acetyl}-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[cyclopentyl(methyl)amino]acetyl}-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-(N-cyclopentyl-N-methylglycyl)-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.254892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4902651
• LogD (pH = 7.4): 0.28338128
• Log P: 1.1104193
• 摩尔折射率: 96.0735 cm^3
• 极化性: 37.42499 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5