3-(2,5-difluorobenzoyl)-1-(3-phenylpropyl)piperidine

• ChemBase编号: 370509
• 分子式: C21H23F2NO
• 平均质量: 343.4102264
• 单一同位素质量: 343.1747708
• SMILES: c1(C(=O)C2CN(CCCc3ccccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)CCCc1ccccc1)F
• InChI: InChI=1S/C21H23F2NO/c22-18-10-11-20(23)19(14-18)21(25)17-9-5-13-24(15-17)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13,15H2
• InChIKey: NCXJWJAGWMFLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-(3-phenylpropyl)piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-(3-phenylpropyl)piperidine
• 别名: (2,5-difluorophenyl)[1-(3-phenylpropyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.434412
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2387717
• LogD (pH = 7.4): 4.0123224
• Log P: 4.9165335
• 摩尔折射率: 96.4345 cm^3
• 极化性: 36.57628 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.56
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6