1-amino-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopropane-1-carboxamide

• ChemBase ID: 777408
• Molecular Formular: C15H19F3N4O
• Molecular Mass: 328.3327696
• Monoisotopic Mass: 328.15109591
• SMILES: C1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N4O/c16-15(17,18)10-3-4-12(20-8-10)22-7-1-2-11(9-22)21-13(23)14(19)5-6-14/h3-4,8,11H,1-2,5-7,9,19H2,(H,21,23)
• InChIKey: XOVBROLACQZYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.446228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1799263
• LogD (pH = 7.4): 0.66355497
• Log P: 1.5929325
• Molar Refractivity: 79.8324 cm^3
• Polarizability: 29.576675 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -3.08
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3