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

• ChemBase编号: 598804
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C22H30FN3O3/c1-29-18-8-7-17(19(23)13-18)15-26-12-11-25-22(28)20(26)14-21(27)24-10-9-16-5-3-2-4-6-16/h5,7-8,13,20H,2-4,6,9-12,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: KKIYZCFWOSFBLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8137567
• LogD (pH = 7.4): 2.0381024
• Log P: 2.0418696
• 摩尔折射率: 110.636 cm^3
• 极化性: 42.388214 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -2.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7