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

• ChemBase编号: 353592
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCN2OCCC2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H27N3O3/c1-23-17-7-5-15(6-8-17)19-16-4-2-10-20(14-16)18(22)9-12-21-11-3-13-24-21/h5-8,16,19H,2-4,9-14H2,1H3
• InChIKey: LQATXTUALLIZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 1-[3-(2-isoxazolidinyl)propanoyl]-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37314728
• LogD (pH = 7.4): 0.6250834
• Log P: 0.6294671
• 摩尔折射率: 94.1935 cm^3
• 极化性: 36.218105 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.36
• LOG S: -1.85
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5