1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 662554
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: c1(C(=O)C2CN(C(=O)CCN3OCCCC3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCN1CCCCO1)F
• InChI: InChI=1S/C19H24F2N2O3/c20-15-5-6-17(21)16(12-15)19(25)14-4-3-8-22(13-14)18(24)7-10-23-9-1-2-11-26-23/h5-6,12,14H,1-4,7-11,13H2
• InChIKey: QMICEHIUQSOIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: (2,5-difluorophenyl){1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.329669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8329741
• LogD (pH = 7.4): 1.833097
• Log P: 1.8330985
• 摩尔折射率: 93.3587 cm^3
• 极化性: 35.716038 Å^3
• 极化表面积: 49.85 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: 2.71
• LOG S: -2.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5