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

• ChemBase ID: 861133
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)ncoc1C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ncoc1C)C
• InChI: InChI=1S/C21H29N3O3/c1-16-20(22-15-27-16)21(25)23(2)13-18-5-4-11-24(14-18)12-10-17-6-8-19(26-3)9-7-17/h6-9,15,18H,4-5,10-14H2,1-3H3
• InChIKey: QWPLZQJXCMNTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0304863
• LogD (pH = 7.4): 0.5509065
• Log P: 2.182968
• Molar Refractivity: 106.418 cm^3
• Polarizability: 40.324875 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -3.18
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7