4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 865210
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: N1(C(CC(=O)N2CCCCC2)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCCCC1)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN3O2/c19-14-5-4-6-15(20)13(14)12-23-10-7-21-18(25)16(23)11-17(24)22-8-2-1-3-9-22/h4-6,16H,1-3,7-12H2,(H,21,25)
• InChIKey: CVSGECVSDLTEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2-chloro-6-fluorobenzyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.86762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.703872
• LogD (pH = 7.4): 1.8009145
• Log P: 1.802309
• 摩尔折射率: 94.7433 cm^3
• 极化性: 36.51231 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: 3.02
• LOG S: -1.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4