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

• ChemBase编号: 517256
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)ncc(cc1F)F
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ncc(cc1F)F)CCc1ccccc1
• InChI: InChI=1S/C20H20F2N2O2/c21-16-11-17(22)19(23-12-16)20(26)24-10-4-7-15(13-24)18(25)9-8-14-5-2-1-3-6-14/h1-3,5-6,11-12,15H,4,7-10,13H2
• InChIKey: RILAHXFEYLDWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.692295
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5623722
• LogD (pH = 7.4): 3.5623722
• Log P: 3.5623722
• 摩尔折射率: 93.9356 cm^3
• 极化性: 35.32247 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5