N-cyclopentyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 374639
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-18-10-6-3-7-15(18)14-23-12-11-21-20(25)17(23)13-19(24)22-16-8-4-5-9-16/h3,6-7,10,16-17H,2,4-5,8-9,11-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: QNEANJZLCMTFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopentyl-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.183017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97711474
• LogD (pH = 7.4): 1.5212723
• Log P: 1.5353588
• 摩尔折射率: 100.3084 cm^3
• 极化性: 39.272335 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -1.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5