3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 836735
• 分子式: C20H27ClFN3O2
• 平均质量: 395.8986832
• 单一同位素质量: 395.17758302
• SMILES: N1(C(CC(=O)N2CCCCCCC2)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCCCCCC1)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H27ClFN3O2/c21-16-7-6-8-17(22)15(16)14-25-12-9-23-20(27)18(25)13-19(26)24-10-4-2-1-3-5-11-24/h6-8,18H,1-5,9-14H2,(H,23,27)
• InChIKey: MOOBTAKYEJPCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1-azocanyl)-2-oxoethyl]-4-(2-chloro-6-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.000784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5930102
• LogD (pH = 7.4): 2.6900535
• Log P: 2.6914463
• 摩尔折射率: 103.9453 cm^3
• 极化性: 40.1742 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: -1.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4