N-(3,4-dimethylphenyl)-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-amine

• ChemBase编号: 696959
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-4-6-19-18(12-21-25-19)20(24)23-10-5-7-17(13-23)22-16-9-8-14(2)15(3)11-16/h8-9,11-12,17,22H,4-7,10,13H2,1-3H3
• InChIKey: XYJSTVQJLUUIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(5-propyl-4-isoxazolyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4197664
• LogD (pH = 7.4): 3.5670977
• Log P: 3.5693424
• 摩尔折射率: 102.2229 cm^3
• 极化性: 37.3399 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5