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

• ChemBase ID: 547418
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)nocc1
• Canonical SMILES: CCN(C(=O)c1nocc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-3-24(21(25)20-10-13-27-22-20)16-18-7-5-11-23(15-18)12-9-17-6-4-8-19(14-17)26-2/h4,6,8,10,13-14,18H,3,5,7,9,11-12,15-16H2,1-2H3
• InChIKey: INMWLVNDAFHKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3110964
• LogD (pH = 7.4): 1.3714076
• Log P: 2.7628686
• Molar Refractivity: 106.7495 cm^3
• Polarizability: 40.405132 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: 1.52
• LOG S: -3.21
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8