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

• ChemBase ID: 374177
• Molecular Formular: C19H31N3
• Molecular Mass: 301.46954
• Monoisotopic Mass: 301.25179801
• SMILES: N1(CCc2ccccc2)CCC(CNC2CNCCC2)CC1
• Canonical SMILES: C1CCC(CN1)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H31N3/c1-2-5-17(6-3-1)8-12-22-13-9-18(10-14-22)15-21-19-7-4-11-20-16-19/h1-3,5-6,18-21H,4,7-16H2
• InChIKey: BNSHEZBDRGQPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.8478622
• LogD (pH = 7.4): -2.6040976
• Log P: 2.408824
• Molar Refractivity: 94.2657 cm^3
• Polarizability: 37.378544 Å^3
• Polar Surface Area: 27.3 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -2.5
• Polar Surface Area: 27.3 Å^2