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

• ChemBase编号: 861739
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCN2OCCC2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCN1CCCO1
• InChI: InChI=1S/C20H31N3O2/c1-16(2)17-6-8-18(9-7-17)21-19-5-3-11-22(15-19)20(24)10-13-23-12-4-14-25-23/h6-9,16,19,21H,3-5,10-15H2,1-2H3
• InChIKey: NLSCRVVQQPWRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9676754
• LogD (pH = 7.4): 2.0312734
• Log P: 2.0321476
• 摩尔折射率: 101.9211 cm^3
• 极化性: 39.141033 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.27
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5