N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 585904
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c(nco1)C
• Canonical SMILES: CCN(C(=O)c1ocnc1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-25(22(26)21-17(2)23-16-28-21)15-19-8-6-11-24(14-19)12-10-18-7-5-9-20(13-18)27-3/h5,7,9,13,16,19H,4,6,8,10-12,14-15H2,1-3H3
• InChIKey: KHJVPECBSBJGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0739768
• LogD (pH = 7.4): 0.6054932
• Log P: 2.0057356
• Molar Refractivity: 110.8579 cm^3
• Polarizability: 42.164272 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: 2.0
• LOG S: -3.0
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6