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

• ChemBase ID: 521380
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(c(nccc1)NC)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CNc1ncccc1CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O/c1-16-7-9-19(10-8-16)24-15-17-5-4-12-23(13-17)14-18-6-3-11-22-20(18)21-2/h3,6-11,17H,4-5,12-15H2,1-2H3,(H,21,22)
• InChIKey: BVGBZQJTEZBNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6781685
• LogD (pH = 7.4): 2.4795215
• Log P: 3.4319959
• Molar Refractivity: 100.6957 cm^3
• Polarizability: 38.15166 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -3.98
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6