N-[(3-methoxyphenyl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 356636
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)noc(c1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C21H27N3O4/c1-15-11-19(23-28-15)21(26)24-10-4-6-16(14-24)8-9-20(25)22-13-17-5-3-7-18(12-17)27-2/h3,5,7,11-12,16H,4,6,8-10,13-14H2,1-2H3,(H,22,25)
• InChIKey: FYYWWWLSHDBVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.988965
• LogD (pH = 7.4): 1.9889652
• Log P: 1.9889652
• Molar Refractivity: 106.4252 cm^3
• Polarizability: 40.114902 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -4.58
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6