1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidin-4-amine

• ChemBase ID: 320527
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(c(CNC2CCN(CC2)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CN1CCC(CC1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H25N3O/c1-15-6-3-4-8-18(15)23-19-16(7-5-11-20-19)14-21-17-9-12-22(2)13-10-17/h3-8,11,17,21H,9-10,12-14H2,1-2H3
• InChIKey: SGNRUNVHIONRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidin-4-amine
• Synonyms: 1-methyl-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9655054
• LogD (pH = 7.4): 0.671857
• Log P: 2.9488945
• Molar Refractivity: 94.1957 cm^3
• Polarizability: 36.76552 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -2.61
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5