1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 547392
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCN1CCCCO1
• InChI: InChI=1S/C18H25F2N3O2/c19-16-6-5-14(12-17(16)20)21-15-4-3-8-22(13-15)18(24)7-10-23-9-1-2-11-25-23/h5-6,12,15,21H,1-4,7-11,13H2
• InChIKey: KFKYMIQQBQSJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: N-(3,4-difluorophenyl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5819973
• LogD (pH = 7.4): 1.5898046
• Log P: 1.5899049
• 摩尔折射率: 92.8077 cm^3
• 极化性: 34.936943 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: 3.44
• LOG S: -3.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5