2,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]furan-3-carboxamide

• ChemBase ID: 471480
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NC1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H26N2O2/c1-15-13-19(16(2)24-15)20(23)21-18-9-6-11-22(14-18)12-10-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3,(H,21,23)
• InChIKey: AANGVJPSFAEHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]furan-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]furan-3-carboxamide
• Synonyms: 2,5-dimethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4817944
• LogD (pH = 7.4): 2.2554867
• Log P: 3.0842738
• Molar Refractivity: 97.4438 cm^3
• Polarizability: 36.765583 Å^3
• Polar Surface Area: 45.48 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: 3.64
• LOG S: -4.18
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5