N'1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 369270
• Molecular Formular: C16H19F3N4O2
• Molecular Mass: 356.3428696
• Monoisotopic Mass: 356.14601053
• SMILES: C1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c17-16(18,19)10-3-4-12(21-8-10)23-7-1-2-11(9-23)22-14(25)15(5-6-15)13(20)24/h3-4,8,11H,1-2,5-7,9H2,(H2,20,24)(H,22,25)
• InChIKey: VYUXMKNBBSIJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5013895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.355876
• LogD (pH = 7.4): 1.5409049
• Log P: 1.5439111
• Molar Refractivity: 84.6613 cm^3
• Polarizability: 31.203104 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -3.97
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4