3-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridin-2-amine

• ChemBase ID: 713079
• Molecular Formular: C16H16ClF3N4
• Molecular Mass: 356.7732496
• Monoisotopic Mass: 356.10155887
• SMILES: C(c1cnc(N2CC(Nc3ncccc3Cl)CCC2)cc1)(F)(F)F
• Canonical SMILES: Clc1cccnc1NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H16ClF3N4/c17-13-4-1-7-21-15(13)23-12-3-2-8-24(10-12)14-6-5-11(9-22-14)16(18,19)20/h1,4-7,9,12H,2-3,8,10H2,(H,21,23)
• InChIKey: HWEYEVGYSRFEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridin-2-amine
• Synonyms: 3-chloro-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.73264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.78089
• LogD (pH = 7.4): 4.052577
• Log P: 4.0568166
• Molar Refractivity: 89.0723 cm^3
• Polarizability: 31.916174 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.47
• LOG S: -5.62
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3