N-ethyl-N-[2-phenyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide

• ChemBase ID: 721659
• Molecular Formular: C31H42N2O3
• Molecular Mass: 490.67678
• Monoisotopic Mass: 490.31954321
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(Cc2c(OCC=C)cccc2)CC1)Cc1ccccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)C1CCOCC1)CC)Cc1ccccc1
• InChI: InChI=1S/C31H42N2O3/c1-3-20-36-30-13-9-8-12-28(30)24-32-18-14-26(15-19-32)29(23-25-10-6-5-7-11-25)33(4-2)31(34)27-16-21-35-22-17-27/h3,5-13,26-27,29H,1,4,14-24H2,2H3
• InChIKey: XPGFKAHFGYLJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-phenyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-phenyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide
• Synonyms: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-2-phenylethyl)-N-ethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2792737
• LogD (pH = 7.4): 4.0463276
• Log P: 5.0532374
• Molar Refractivity: 147.304 cm^3
• Polarizability: 57.33781 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.39
• LOG S: -3.56
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10