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

• ChemBase编号: 715450
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H23N3O3/c1-12-17(13(2)24-20-12)18(22)21-10-4-5-15(11-21)19-14-6-8-16(23-3)9-7-14/h6-9,15,19H,4-5,10-11H2,1-3H3
• InChIKey: YYDAMPXFOCEPTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1855912
• LogD (pH = 7.4): 1.5419809
• Log P: 1.5491074
• 摩尔折射率: 94.0702 cm^3
• 极化性: 34.430878 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.21
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3