3-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 767317
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1oc(cc1CN(CCC(=O)N1CC(CCC1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1noc(c1)c1ccccc1)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C20H27N3O2/c1-16-7-6-11-23(14-16)20(24)10-12-22(2)15-18-13-19(25-21-18)17-8-4-3-5-9-17/h3-5,8-9,13,16H,6-7,10-12,14-15H2,1-2H3
• InChIKey: XTAZSCIREKFYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-methyl-3-(3-methylpiperidin-1-yl)-3-oxo-N-[(5-phenylisoxazol-3-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4859009
• LogD (pH = 7.4): 2.1320438
• Log P: 2.4986308
• 摩尔折射率: 99.5474 cm^3
• 极化性: 39.538666 Å^3
• 极化表面积: 49.58 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: 3.31
• LOG S: -4.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6