1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 784997
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(cc(cc1)F)F
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(cc1F)F)CCc1ccccc1
• InChI: InChI=1S/C21H23F2NO2/c22-17-7-8-18(19(23)14-17)21(26)24-12-10-16(11-13-24)20(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,14,16,20,25H,6,9-13H2
• InChIKey: YOOPFODHLHHSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-[1-(2,4-difluorobenzoyl)-4-piperidinyl]-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8527725
• LogD (pH = 7.4): 3.8527725
• Log P: 3.8527725
• 摩尔折射率: 97.5437 cm^3
• 极化性: 36.644047 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.01
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5