N-{[4-(benzyloxy)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase ID: 378553
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: N1(Cc2ncccc2)CC(NCc2ccc(OCc3ccccc3)cc2)CCC1
• Canonical SMILES: c1ccc(cc1)COc1ccc(cc1)CNC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C25H29N3O/c1-2-7-22(8-3-1)20-29-25-13-11-21(12-14-25)17-27-24-10-6-16-28(19-24)18-23-9-4-5-15-26-23/h1-5,7-9,11-15,24,27H,6,10,16-20H2
• InChIKey: USXJNBXWOZIOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(benzyloxy)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-{[4-(benzyloxy)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• Synonyms: N-[4-(benzyloxy)benzyl]-1-(2-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8593588
• LogD (pH = 7.4): 2.1325023
• Log P: 4.170878
• Molar Refractivity: 117.5456 cm^3
• Polarizability: 46.40534 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -4.13
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 8