2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(furan-2-yl)ethyl]acetamide

• ChemBase编号: 847848
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1occc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1ccco1
• InChI: InChI=1S/C17H25N3O3/c21-16(18-8-7-14-6-3-11-23-14)12-15-17(22)19-9-10-20(15)13-4-1-2-5-13/h3,6,11,13,15H,1-2,4-5,7-10,12H2,(H,18,21)(H,19,22)
• InChIKey: HRGSVUADHMRTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(furan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(furan-2-yl)ethyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[2-(2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.776644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5796745
• LogD (pH = 7.4): 0.07567551
• Log P: 0.45642844
• 摩尔折射率: 86.3529 cm^3
• 极化性: 33.64231 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -1.25
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6