1-({2-[3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidin-3-amine

• ChemBase ID: 463904
• Molecular Formular: C20H33N3O
• Molecular Mass: 331.49552
• Monoisotopic Mass: 331.26236269
• SMILES: N1(Cc2c(OCCCN3CCCCC3)cccc2)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)Cc1ccccc1OCCCN1CCCCC1
• InChI: InChI=1S/C20H33N3O/c21-19-9-6-13-23(17-19)16-18-8-2-3-10-20(18)24-15-7-14-22-11-4-1-5-12-22/h2-3,8,10,19H,1,4-7,9,11-17,21H2
• InChIKey: OBABKBYTMHFRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidin-3-amine
• IUPAC Traditional name: 1-({2-[3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidin-3-amine
• Synonyms: 1-[2-(3-piperidin-1-ylpropoxy)benzyl]piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.705039
• LogD (pH = 7.4): -1.6951638
• Log P: 2.3545225
• Molar Refractivity: 101.2514 cm^3
• Polarizability: 39.939075 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.02
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 7