1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 508048
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H28N4O2/c1-2-22-9-7-16(8-10-22)15-19(25)23-11-13-24(14-12-23)20-21-17-5-3-4-6-18(17)26-20/h3-6,16H,2,7-15H2,1H3
• InChIKey: DCUALAOSGQJJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: 2-{4-[(1-ethylpiperidin-4-yl)acetyl]piperazin-1-yl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0062026
• LogD (pH = 7.4): 0.56405616
• Log P: 2.2182086
• 摩尔折射率: 101.9963 cm^3
• 极化性: 40.17649 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.79
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4