3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 782951
• Molecular Formular: C17H18F3N5O2
• Molecular Mass: 381.3523296
• Monoisotopic Mass: 381.1412595
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCn1cnnn1
• InChI: InChI=1S/C17H18F3N5O2/c18-17(19,20)14-5-1-3-12(9-14)16(27)13-4-2-7-24(10-13)15(26)6-8-25-11-21-22-23-25/h1,3,5,9,11,13H,2,4,6-8,10H2
• InChIKey: MRSSBHPUYISDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(1,2,3,4-tetrazol-1-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• Synonyms: {1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.2589
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5692227
• LogD (pH = 7.4): 1.5692229
• Log P: 1.5692229
• Molar Refractivity: 103.9529 cm^3
• Polarizability: 33.35848 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.59
• LOG S: -2.96
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5