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

• ChemBase编号: 387251
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCC1CCCC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-25(15-7-12-19-10-5-6-11-19)22(27)18-21-23(28)24-14-17-26(21)16-13-20-8-3-2-4-9-20/h2-4,8-9,19,21H,5-7,10-18H2,1H3,(H,24,28)
• InChIKey: UQHPIERXHPDDOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.333421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5507009
• LogD (pH = 7.4): 2.8527818
• Log P: 2.9747558
• 摩尔折射率: 112.7581 cm^3
• 极化性: 44.045673 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -3.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9