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

• ChemBase编号: 480514
• 分子式: C20H19ClFNO2
• 平均质量: 359.8217632
• 单一同位素质量: 359.10883475
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)F
• InChI: InChI=1S/C20H19ClFNO2/c1-14(24)20(15-5-3-2-4-6-15)9-11-23(12-10-20)19(25)17-13-16(21)7-8-18(17)22/h2-8,13H,9-12H2,1H3
• InChIKey: XPUQXYWOPGIXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chloro-2-fluorobenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(5-chloro-2-fluorobenzoyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[1-(5-chloro-2-fluorobenzoyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1105394
• LogD (pH = 7.4): 4.1105394
• Log P: 4.1105394
• 摩尔折射率: 96.48 cm^3
• 极化性: 36.53242 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.15
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3