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

• ChemBase编号: 403854
• 分子式: C21H31FN4O4
• 平均质量: 422.4936432
• 单一同位素质量: 422.23293371
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1CCOCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C21H31FN4O4/c1-29-17-4-3-16(18(22)13-17)15-26-8-6-24-21(28)19(26)14-20(27)23-5-2-7-25-9-11-30-12-10-25/h3-4,13,19H,2,5-12,14-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: JEJCZWOTRWEVOE-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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.167884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9146243
• LogD (pH = 7.4): -0.32377616
• Log P: -0.17334534
• 摩尔折射率: 111.322 cm^3
• 极化性: 43.052628 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: 0.04
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8