1-[3-(furan-2-yl)phenyl]-N-(oxan-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 570472
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(c2cc(c3occc3)ccc2)CCC(NCC2CCOCC2)CC1
• Canonical SMILES: O1CCC(CC1)CNC1CCN(CC1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H28N2O2/c1-3-18(21-5-2-12-25-21)15-20(4-1)23-10-6-19(7-11-23)22-16-17-8-13-24-14-9-17/h1-5,12,15,17,19,22H,6-11,13-14,16H2
• InChIKey: XIGYXAMOZCKRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)phenyl]-N-(oxan-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-[3-(furan-2-yl)phenyl]-N-(oxan-4-ylmethyl)piperidin-4-amine
• Synonyms: 1-[3-(2-furyl)phenyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39122352
• LogD (pH = 7.4): -0.13093832
• Log P: 2.8543067
• Molar Refractivity: 101.4636 cm^3
• Polarizability: 40.332184 Å^3
• Polar Surface Area: 37.64 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: 3.18
• LOG S: -3.39
• Polar Surface Area: 37.64 Å^2
• Rotatable Bonds: 5