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

• ChemBase ID: 491294
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1096876
• LogD (pH = 7.4): 3.290273
• Log P: 3.2931416
• Molar Refractivity: 120.7061 cm^3
• Polarizability: 46.11542 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -5.08
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4