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

• ChemBase编号: 793727
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCN2OCCCC2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCN1CCCCO1
• InChI: InChI=1S/C18H27N3O3/c22-18(8-12-21-11-3-4-13-24-21)20-10-5-7-17(14-20)23-15-16-6-1-2-9-19-16/h1-2,6,9,17H,3-5,7-8,10-15H2
• InChIKey: STHQAYZWQSWCII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5625367
• LogD (pH = 7.4): 0.5711878
• Log P: 0.57129914
• 摩尔折射率: 91.0691 cm^3
• 极化性: 36.036003 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.75
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6