N-cyclopentyl-2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]propanamide

• ChemBase编号: 740280
• 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(C(=O)NC2CCCC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(19(24)20-15-7-3-4-8-15)21-11-12-22(18(23)13-21)16-9-5-6-10-17(16)25-2/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3,(H,20,24)
• InChIKey: LEUHNDQHFNYLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]propanamide
• 别名: N-cyclopentyl-2-[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.056562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4129821
• LogD (pH = 7.4): 1.4549453
• Log P: 1.4555074
• 摩尔折射率: 95.6707 cm^3
• 极化性: 37.42499 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5