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

• ChemBase编号: 499509
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CCC1)cccc2)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H34N4O2/c28-22(17-21-23(29)25-13-16-27(21)19-9-2-3-10-19)24-12-6-15-26-14-5-8-18-7-1-4-11-20(18)26/h1,4,7,11,19,21H,2-3,5-6,8-10,12-17H2,(H,24,28)(H,25,29)
• InChIKey: FATDFVIWKLIFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.216016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26148692
• LogD (pH = 7.4): 1.680033
• Log P: 2.0659306
• 摩尔折射率: 115.7776 cm^3
• 极化性: 44.454533 Å^3
• 极化表面积: 64.68 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: 3.93
• LOG S: -3.18
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7