1-(2-methylfuran-3-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 486328
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)c(occ1)C
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1ccoc1C)C
• InChI: InChI=1S/C20H26N2O2/c1-14(2)16-6-8-17(9-7-16)21-18-5-4-11-22(13-18)20(23)19-10-12-24-15(19)3/h6-10,12,14,18,21H,4-5,11,13H2,1-3H3
• InChIKey: OAXKMAFSEFXUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylfuran-3-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-(2-methylfuran-3-carbonyl)piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-(2-methyl-3-furoyl)-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.11
• LOG S: -5.2
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 98.2777 cm^3
• Polarizability: 36.452618 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4956331
• LogD (pH = 7.4): 3.5946958
• Log P: 3.5961177