1-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 375718
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)ncc(cc1F)F
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ncc(cc1F)F)CCc1ccccc1
• InChI: InChI=1S/C20H22F2N2O2/c21-16-12-17(22)19(23-13-16)20(26)24-10-8-15(9-11-24)18(25)7-6-14-4-2-1-3-5-14/h1-5,12-13,15,18,25H,6-11H2
• InChIKey: SEJFERVICDSRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-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): 3.0209503
• LogD (pH = 7.4): 3.0209503
• Log P: 3.0209503
• 摩尔折射率: 95.0148 cm^3
• 极化性: 35.789967 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.25
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5