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

• ChemBase编号: 600597
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)CCN2OCCCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCN1CCCCO1
• InChI: InChI=1S/C23H36N4O2/c1-20-7-2-3-9-22(20)25-16-14-24(15-17-25)21-8-6-11-26(19-21)23(28)10-13-27-12-4-5-18-29-27/h2-3,7,9,21H,4-6,8,10-19H2,1H3
• InChIKey: RNQYUZJGULGSMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.103117205
• LogD (pH = 7.4): 1.8135077
• Log P: 2.3003078
• 摩尔折射率: 117.701 cm^3
• 极化性: 45.46672 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: 2.77
• LOG S: -2.02
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5