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

• ChemBase编号: 474870
• 分子式: C20H27ClFN3O2
• 平均质量: 395.8986832
• 单一同位素质量: 395.17758302
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCCCC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H27ClFN3O2/c21-16-7-6-15(12-17(16)22)14-25-11-8-23-20(27)18(25)13-19(26)24-9-4-2-1-3-5-10-24/h6-7,12,18H,1-5,8-11,13-14H2,(H,23,27)
• InChIKey: GYIFPMTXALIACC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.998608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5546906
• LogD (pH = 7.4): 2.689422
• Log P: 2.6914463
• 摩尔折射率: 103.9453 cm^3
• 极化性: 40.192707 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: 4.14
• LOG S: -1.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4