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

• ChemBase编号: 795030
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCN2OCCCC2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCN1CCCCO1
• InChI: InChI=1S/C17H25N3O2/c21-17(8-12-19-10-3-4-13-22-19)20-11-2-1-7-16(20)15-6-5-9-18-14-15/h5-6,9,14,16H,1-4,7-8,10-13H2
• InChIKey: BTAXBXXTRGHXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• 别名: 2-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9122774
• LogD (pH = 7.4): 0.98041207
• Log P: 0.9813714
• 摩尔折射率: 85.1488 cm^3
• 极化性: 33.493855 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4