1-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 465138
• 分子式: C22H25F2NO3
• 平均质量: 389.4356064
• 单一同位素质量: 389.18025011
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCC(CC1)C(CCc1ccccc1)O)F)F
• InChI: InChI=1S/C22H25F2NO3/c1-28-19-10-8-17(23)21(24)20(19)22(27)25-13-11-16(12-14-25)18(26)9-7-15-5-3-2-4-6-15/h2-6,8,10,16,18,26H,7,9,11-14H2,1H3
• InChIKey: VUKIOMYLEKXEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-[1-(2,3-difluoro-6-methoxybenzoyl)-4-piperidinyl]-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6951013
• LogD (pH = 7.4): 3.6951013
• Log P: 3.6951013
• 摩尔折射率: 104.0069 cm^3
• 极化性: 39.187256 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6