3-[(4-benzylpiperidin-1-yl)methyl]-2-methylpyridine

• ChemBase ID: 865742
• Molecular Formular: C19H24N2
• Molecular Mass: 280.40726
• Monoisotopic Mass: 280.19394878
• SMILES: N1(Cc2c(nccc2)C)CCC(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ncccc1CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2/c1-16-19(8-5-11-20-16)15-21-12-9-18(10-13-21)14-17-6-3-2-4-7-17/h2-8,11,18H,9-10,12-15H2,1H3
• InChIKey: INWGFECFPHNPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-benzylpiperidin-1-yl)methyl]-2-methylpyridine
• IUPAC Traditional name: 3-[(4-benzylpiperidin-1-yl)methyl]-2-methylpyridine
• Synonyms: 3-[(4-benzyl-1-piperidinyl)methyl]-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36441806
• LogD (pH = 7.4): 1.985339
• Log P: 3.5440981
• Molar Refractivity: 88.4219 cm^3
• Polarizability: 34.466984 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.06
• LOG S: -3.58
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4