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

• ChemBase编号: 782879
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC1CC1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCC1CC1
• InChI: InChI=1S/C19H27N3O2/c23-18(21-14-16-8-9-16)13-17-19(24)20-10-12-22(17)11-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,20,24)(H,21,23)
• InChIKey: JNGAYWQFIQEVDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09240747
• LogD (pH = 7.4): 1.3249708
• Log P: 1.4953274
• 摩尔折射率: 93.9814 cm^3
• 极化性: 36.67742 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8