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

• ChemBase编号: 735788
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCN1CCCCO1
• InChI: InChI=1S/C20H29FN2O2/c21-19-8-2-1-7-18(19)10-9-17-6-5-12-22(16-17)20(24)11-14-23-13-3-4-15-25-23/h1-2,7-8,17H,3-6,9-16H2
• InChIKey: GTXBFOLODPTOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-(3-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9447966
• LogD (pH = 7.4): 2.945412
• Log P: 2.9454198
• 摩尔折射率: 97.0079 cm^3
• 极化性: 37.662437 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6