N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 477181
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)onc(c1)C
• Canonical SMILES: CCN(C(=O)c1onc(c1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-25(22(26)21-13-17(2)23-28-21)16-19-8-6-11-24(15-19)12-10-18-7-5-9-20(14-18)27-3/h5,7,9,13-14,19H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: LCHXCHJCSQRDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-1,2-oxazole-5-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.63441825
• LogD (pH = 7.4): 1.0537649
• Log P: 2.4283895
• Molar Refractivity: 111.5905 cm^3
• Polarizability: 42.165314 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.53
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8