N-(3,4-dimethoxyphenyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-amine

• ChemBase ID: 361953
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H27N3O4/c1-13(2)18-11-16(22-27-18)20(24)23-9-5-6-15(12-23)21-14-7-8-17(25-3)19(10-14)26-4/h7-8,10-11,13,15,21H,5-6,9,12H2,1-4H3
• InChIKey: LCKSKBYXANJURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3499699
• LogD (pH = 7.4): 2.530543
• Log P: 2.5334115
• Molar Refractivity: 104.5655 cm^3
• Polarizability: 38.885197 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: 2.48
• LOG S: -4.8
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3