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

• ChemBase ID: 646654
• Molecular Formular: C23H36N2O3
• Molecular Mass: 388.54354
• Monoisotopic Mass: 388.27259302
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)C1CCOCC1
• Canonical SMILES: CCN(C(=O)C1CCOCC1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H36N2O3/c1-3-25(23(26)21-10-14-28-15-11-21)18-20-7-5-12-24(17-20)13-9-19-6-4-8-22(16-19)27-2/h4,6,8,16,20-21H,3,5,7,9-15,17-18H2,1-2H3
• InChIKey: ORDBMASEFQBNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)oxane-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)oxane-4-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5680408
• LogD (pH = 7.4): 1.0693051
• Log P: 2.5793042
• Molar Refractivity: 113.7597 cm^3
• Polarizability: 44.203194 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -2.43
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6