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

• ChemBase编号: 342188
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NC1CCCC1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NC1CCCC1
• InChI: InChI=1S/C20H29N3O2/c24-19(22-17-10-4-5-11-17)15-18-20(25)21-12-14-23(18)13-6-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H,21,25)(H,22,24)
• InChIKey: LOKYKTYDQWPJSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54817635
• LogD (pH = 7.4): 1.9203413
• Log P: 2.0694518
• 摩尔折射率: 98.4526 cm^3
• 极化性: 38.51906 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.14
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7