2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 314798
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CCC1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C25H32N4O2/c30-24(26-13-7-16-28-15-6-11-21-10-4-5-12-22(21)28)18-23-25(31)27-14-17-29(23)19-20-8-2-1-3-9-20/h1-5,8-10,12,23H,6-7,11,13-19H2,(H,26,30)(H,27,31)
• InChIKey: UOOYGYGQJCXVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.167913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9910826
• LogD (pH = 7.4): 2.3633144
• Log P: 2.4357018
• 摩尔折射率: 123.977 cm^3
• 极化性: 47.411507 Å^3
• 极化表面积: 64.68 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: 4.28
• LOG S: -3.33
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8