N-(3,4-difluorophenyl)-1-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 516068
• Molecular Formular: C17H19F2N3
• Molecular Mass: 303.3496664
• Monoisotopic Mass: 303.15470406
• SMILES: N1(CC(Nc2cc(c(cc2)F)F)CCC1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C17H19F2N3/c18-16-4-3-14(10-17(16)19)21-15-2-1-9-22(12-15)11-13-5-7-20-8-6-13/h3-8,10,15,21H,1-2,9,11-12H2
• InChIKey: SYPUMIFABJCJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -3.51

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0715358
• LogD (pH = 7.4): 1.8474188
• Log P: 2.7224376
• Molar Refractivity: 84.3706 cm^3
• Polarizability: 31.326431 Å^3
• Polar Surface Area: 28.16 Å^2