N-(oxan-4-ylmethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 355507
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCC1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c25-20(23-16-18-8-13-27-14-9-18)15-19-21(26)22-10-12-24(19)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H,22,26)(H,23,25)
• InChIKey: FERGJIAPRPJSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: 2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.351498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4511979
• LogD (pH = 7.4): 0.96618015
• Log P: 1.136537
• 摩尔折射率: 105.3329 cm^3
• 极化性: 41.05601 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -1.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8