3-(1,2-oxazinan-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 364648
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCN2OCCCC2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C22H34N4O2/c27-22(10-13-26-12-4-5-18-28-26)25-11-6-9-21(19-25)24-16-14-23(15-17-24)20-7-2-1-3-8-20/h1-3,7-8,21H,4-6,9-19H2
• InChIKey: FQBLBNRMPSYMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]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): -0.45290044
• LogD (pH = 7.4): 1.2691357
• Log P: 1.7868863
• 摩尔折射率: 112.6598 cm^3
• 极化性: 43.70191 Å^3
• 极化表面积: 39.26 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: 2.42
• LOG S: -1.37
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5