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

• ChemBase编号: 596837
• 分子式: C21H27ClFN3O2
• 平均质量: 407.9093832
• 单一同位素质量: 407.17758302
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCCC1=CCCCC1
• InChI: InChI=1S/C21H27ClFN3O2/c22-17-7-6-16(12-18(17)23)14-26-11-10-25-21(28)19(26)13-20(27)24-9-8-15-4-2-1-3-5-15/h4,6-7,12,19H,1-3,5,8-11,13-14H2,(H,24,27)(H,25,28)
• InChIKey: KYTOKIPLTDMHEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.799197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.680868
• LogD (pH = 7.4): 2.8017962
• Log P: 2.8035855
• 摩尔折射率: 108.9776 cm^3
• 极化性: 41.778908 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.45
• LOG S: -3.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7