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

• ChemBase编号: 715992
• 分子式: C21H29FN4O4
• 平均质量: 420.4777632
• 单一同位素质量: 420.21728365
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)CCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C21H29FN4O4/c1-30-16-6-5-15(17(22)12-16)14-26-11-8-24-21(29)18(26)13-19(27)23-7-10-25-9-3-2-4-20(25)28/h5-6,12,18H,2-4,7-11,13-14H2,1H3,(H,23,27)(H,24,29)
• InChIKey: KOPHWXNIKIPXLD-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-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.110063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34445226
• LogD (pH = 7.4): -0.12010736
• Log P: -0.116338655
• 摩尔折射率: 109.1496 cm^3
• 极化性: 42.068775 Å^3
• 极化表面积: 90.98 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: 1.85
• LOG S: -0.62
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7