1-[(3-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase ID: 413327
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2cc(OC)ccc2)CC(N)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)N
• InChI: InChI=1S/C13H20N2O/c1-16-13-6-2-4-11(8-13)9-15-7-3-5-12(14)10-15/h2,4,6,8,12H,3,5,7,9-10,14H2,1H3
• InChIKey: ZMINKSKHTHKJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• Synonyms: 1-(3-methoxybenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.571009
• LogD (pH = 7.4): -0.81589633
• Log P: 1.425552
• Molar Refractivity: 66.2249 cm^3
• Polarizability: 26.234114 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -0.98
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3