N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide

• ChemBase编号: 574639
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCc2c(C1)cccc2)C)CCCc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-29(18-19-30-16-13-23-11-5-6-12-24(23)21-30)26(32)20-25-27(33)28-14-17-31(25)15-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,25H,7,10,13-21H2,1H3,(H,28,33)
• InChIKey: XZONYBJLGXCHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.346423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2902914
• LogD (pH = 7.4): 1.9056143
• Log P: 2.7214322
• 摩尔折射率: 132.8774 cm^3
• 极化性: 51.41099 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -2.5
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 9