N-cyclopentyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 527678
• 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)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NC1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-17-9-7-15(8-10-17)14-23-12-11-21-20(25)18(23)13-19(24)22-16-5-3-4-6-16/h7-10,16,18H,2-6,11-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: IPYHJHQNJUWEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopentyl-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.007764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80960035
• LogD (pH = 7.4): 1.5123335
• Log P: 1.5353588
• 摩尔折射率: 100.3084 cm^3
• 极化性: 39.272095 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: 1.26
• LOG S: -2.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7