1-(4,4-difluoropiperidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 759244
• 分子式: C19H27F2N3O
• 平均质量: 351.4339864
• 单一同位素质量: 351.21221894
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CCC(CC1)(F)F
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C19H27F2N3O/c1-16-3-2-4-17(15-16)23-13-11-22(12-14-23)8-5-18(25)24-9-6-19(20,21)7-10-24/h2-4,15H,5-14H2,1H3
• InChIKey: ORFJYMMFTZCJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4,4-difluoro-1-piperidinyl)-3-oxopropyl]-4-(3-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.288135
• LogD (pH = 7.4): 2.061042
• Log P: 2.8669603
• 摩尔折射率: 95.5801 cm^3
• 极化性: 36.0261 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4