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

• ChemBase编号: 647783
• 分子式: C22H25F2NO2
• 平均质量: 373.4362064
• 单一同位素质量: 373.18533549
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(c(c(cc1)C)F)F
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(c(c1F)F)C)CCc1ccccc1
• InChI: InChI=1S/C22H25F2NO2/c1-15-7-9-18(21(24)20(15)23)22(27)25-13-11-17(12-14-25)19(26)10-8-16-5-3-2-4-6-16/h2-7,9,17,19,26H,8,10-14H2,1H3
• InChIKey: WWJXRXYNUOXTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-[1-(2,3-difluoro-4-methylbenzoyl)-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): 4.366194
• LogD (pH = 7.4): 4.366194
• Log P: 4.366194
• 摩尔折射率: 102.5849 cm^3
• 极化性: 38.40348 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: 2.93
• LOG S: -4.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5