1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 405740
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(=O)CCN2OCCCC2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C23H36N4O3/c1-29-22-8-6-20(7-9-22)24-14-16-25(17-15-24)21-5-4-11-26(19-21)23(28)10-13-27-12-2-3-18-30-27/h6-9,21H,2-5,10-19H2,1H3
• InChIKey: JUAJUELZFWYFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-(3-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5392651
• LogD (pH = 7.4): 1.1626191
• Log P: 1.6292151
• 摩尔折射率: 119.123 cm^3
• 极化性: 46.218884 Å^3
• 极化表面积: 48.49 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -1.15
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5