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

• ChemBase编号: 692262
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1cc(ccc1C)NC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H25N3O2/c1-12-7-8-16(10-13(12)2)20-17-6-5-9-22(11-17)19(23)18-14(3)21-24-15(18)4/h7-8,10,17,20H,5-6,9,11H2,1-4H3
• InChIKey: BPUIEKPAOWERJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5840366
• LogD (pH = 7.4): 2.7313766
• Log P: 2.7336214
• 摩尔折射率: 97.6894 cm^3
• 极化性: 35.422024 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3