1-[5-(methoxymethyl)furan-2-carbonyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 614931
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H28N2O3/c1-15(2)16-6-8-17(9-7-16)22-18-5-4-12-23(13-18)21(24)20-11-10-19(26-20)14-25-3/h6-11,15,18,22H,4-5,12-14H2,1-3H3
• InChIKey: PRUVDWMEVXUJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)furan-2-carbonyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-[5-(methoxymethyl)-2-furoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.01186
• LogD (pH = 7.4): 3.1109135
• Log P: 3.1123354
• Molar Refractivity: 104.4501 cm^3
• Polarizability: 39.06287 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -4.73
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4