1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 855973
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)CCN2OCCC2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C17H24FN3O2/c18-14-4-1-5-15(12-14)19-16-6-2-8-20(13-16)17(22)7-10-21-9-3-11-23-21/h1,4-5,12,16,19H,2-3,6-11,13H2
• InChIKey: QTTMLSXNUDZVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: N-(3-fluorophenyl)-1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.944386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9245705
• LogD (pH = 7.4): 0.9297736
• Log P: 0.9298403
• 摩尔折射率: 87.9467 cm^3
• 极化性: 33.37873 Å^3
• 极化表面积: 44.81 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: 2.71
• LOG S: -2.35
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5