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

• ChemBase编号: 658959
• 分子式: C20H29FN4O3
• 平均质量: 392.4676632
• 单一同位素质量: 392.22236903
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCN1CCCC1
• InChI: InChI=1S/C20H29FN4O3/c1-28-16-5-4-15(17(21)12-16)14-25-11-7-23-20(27)18(25)13-19(26)22-6-10-24-8-2-3-9-24/h4-5,12,18H,2-3,6-11,13-14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: QZSAKFRDRQIBJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7618484
• LogD (pH = 7.4): -0.79795265
• Log P: 0.39099285
• 摩尔折射率: 104.9231 cm^3
• 极化性: 40.49444 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -0.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7