N-cyclopentyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 369921
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC1CCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C19H27N3O2/c23-18(21-16-8-4-5-9-16)14-17-19(24)20-11-13-22(17)12-10-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,20,24)(H,21,23)
• InChIKey: KOMCPGBZDFIXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-cyclopentyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-cyclopentyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.430727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30530697
• LogD (pH = 7.4): 1.5273621
• Log P: 1.6248833
• 摩尔折射率: 93.8516 cm^3
• 极化性: 36.67666 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.74
• LOG S: -2.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6