1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine

• ChemBase ID: 547453
• Molecular Formular: C16H19ClF3N5
• Molecular Mass: 373.8037696
• Monoisotopic Mass: 373.12810797
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCC(CC1)NCCc1nc[nH]c1
• Canonical SMILES: Clc1cc(cnc1N1CCC(CC1)NCCc1c[nH]cn1)C(F)(F)F
• InChI: InChI=1S/C16H19ClF3N5/c17-14-7-11(16(18,19)20)8-23-15(14)25-5-2-12(3-6-25)22-4-1-13-9-21-10-24-13/h7-10,12,22H,1-6H2,(H,21,24)
• InChIKey: JWKXLYTUHXZIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine
• Synonyms: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -3.8

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.453819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3159215
• LogD (pH = 7.4): 0.048601735
• Log P: 2.5082138
• Molar Refractivity: 91.3227 cm^3
• Polarizability: 33.641228 Å^3
• Polar Surface Area: 56.84 Å^2