3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyridin-2-amine

• ChemBase ID: 370017
• Molecular Formular: C19H25FN4
• Molecular Mass: 328.4270032
• Monoisotopic Mass: 328.20632504
• SMILES: c1(c(nccc1)N)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1cccnc1N
• InChI: InChI=1S/C19H25FN4/c1-23(12-16-7-4-10-22-19(16)21)17-8-5-11-24(14-17)13-15-6-2-3-9-18(15)20/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H2,21,22)
• InChIKey: GFGQRFXOZWHKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyridin-2-amine
• IUPAC Traditional name: 3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyridin-2-amine
• Synonyms: 3-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3539272
• LogD (pH = 7.4): 1.5147045
• Log P: 2.813886
• Molar Refractivity: 97.517 cm^3
• Polarizability: 36.864624 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -2.67
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 5