2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclooctylacetamide

• ChemBase编号: 745585
• 分子式: C21H29ClFN3O2
• 平均质量: 409.9252632
• 单一同位素质量: 409.19323308
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NC1CCCCCCC1
• InChI: InChI=1S/C21H29ClFN3O2/c22-18-12-16(23)9-8-15(18)14-26-11-10-24-21(28)19(26)13-20(27)25-17-6-4-2-1-3-5-7-17/h8-9,12,17,19H,1-7,10-11,13-14H2,(H,24,28)(H,25,27)
• InChIKey: BHDMMFLTFBDZPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.9
• LOG S: -2.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 107.9208 cm^3
• 极化性: 42.007023 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.96836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2988362
• LogD (pH = 7.4): 3.4149687
• Log P: 3.4166746