(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methanamine

• ChemBase ID: 684271
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: c1(c2c(CN3CCC(CC3)CN)cccc2)occc1
• Canonical SMILES: NCC1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C17H22N2O/c18-12-14-7-9-19(10-8-14)13-15-4-1-2-5-16(15)17-6-3-11-20-17/h1-6,11,14H,7-10,12-13,18H2
• InChIKey: WCYCRVDBCCSZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methanamine
• IUPAC Traditional name: (1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methanamine
• Synonyms: ({1-[2-(2-furyl)benzyl]piperidin-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.051098
• LogD (pH = 7.4): -2.2018738
• Log P: 2.293893
• Molar Refractivity: 82.3276 cm^3
• Polarizability: 33.436443 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -2.47
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 4