N-(3-ethoxypropyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 379205
• 分子式: C19H28FN3O4
• 平均质量: 381.4417232
• 单一同位素质量: 381.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOCC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CCOCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C19H28FN3O4/c1-3-27-10-4-7-21-18(24)12-17-19(25)22-8-9-23(17)13-14-5-6-15(26-2)11-16(14)20/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: AKRFRUMUKCRSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(3-ethoxypropyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-ethoxypropyl)-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.133658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10822937
• LogD (pH = 7.4): 0.33257434
• Log P: 0.33634305
• 摩尔折射率: 100.0205 cm^3
• 极化性: 38.576 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -1.39
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7