3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 483920
• 分子式: C19H25ClFN3O2
• 平均质量: 381.8721032
• 单一同位素质量: 381.16193296
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCCC1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H25ClFN3O2/c20-16-11-15(21)6-5-14(16)13-24-10-7-22-19(26)17(24)12-18(25)23-8-3-1-2-4-9-23/h5-6,11,17H,1-4,7-10,12-13H2,(H,22,26)
• InChIKey: ZMQYUZWHZFHPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1-azepanyl)-2-oxoethyl]-4-(2-chloro-4-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.936313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.107063
• LogD (pH = 7.4): 2.2447994
• Log P: 2.2468777
• 摩尔折射率: 99.3443 cm^3
• 极化性: 38.342724 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -1.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4