2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 614475
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCN(CC1)CC(=O)N1CCCCC1)F
• InChI: InChI=1S/C18H23ClFN3O2/c19-14-4-5-16(20)15(12-14)18(25)23-10-8-21(9-11-23)13-17(24)22-6-2-1-3-7-22/h4-5,12H,1-3,6-11,13H2
• InChIKey: WKKSUOKALWDXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 1-(5-chloro-2-fluorobenzoyl)-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.534823
• LogD (pH = 7.4): 1.8284777
• Log P: 1.8338634
• 摩尔折射率: 95.8433 cm^3
• 极化性: 36.299488 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3