N-[1-(2-phenylethyl)piperidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 497710
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c22-19(17-9-13-23-14-10-17)20-18-7-4-11-21(15-18)12-8-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,20,22)
• InChIKey: MTJNOPUKMNYIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.88265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6806974
• LogD (pH = 7.4): 1.0842121
• Log P: 2.111737
• Molar Refractivity: 92.7112 cm^3
• Polarizability: 36.162624 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -2.58
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5