3-(1,2-oxazinan-2-yl)-1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 817232
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCCC1)CCN1CCCCO1
• InChI: InChI=1S/C19H33N3O3/c23-18(20-10-1-2-11-20)8-7-17-6-5-12-21(16-17)19(24)9-14-22-13-3-4-15-25-22/h17H,1-16H2
• InChIKey: BKDQBMOTGAYGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}propan-1-one
• 别名: 2-(3-oxo-3-{3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}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): 0.39425567
• LogD (pH = 7.4): 0.39487118
• Log P: 0.39487904
• 摩尔折射率: 97.5185 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6