N-(3,4-dimethoxyphenyl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-amine

• ChemBase编号: 491294
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-16-22(23(26-31-16)17-8-5-4-6-9-17)24(28)27-13-7-10-19(15-27)25-18-11-12-20(29-2)21(14-18)30-3/h4-6,8-9,11-12,14,19,25H,7,10,13,15H2,1-3H3
• InChIKey: BPEXXWSLDCKWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1096876
• LogD (pH = 7.4): 3.290273
• Log P: 3.2931416
• 摩尔折射率: 120.7061 cm^3
• 极化性: 46.11542 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.08
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4