4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]butanamide

• ChemBase ID: 574304
• Molecular Formular: C19H26F3N7O
• Molecular Mass: 425.4512496
• Monoisotopic Mass: 425.21509315
• SMILES: c1(n(nnn1)CCCC(=O)NC(C(F)(F)F)c1ncccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H26F3N7O/c1-14-7-11-28(12-8-14)13-16-25-26-27-29(16)10-4-6-17(30)24-18(19(20,21)22)15-5-2-3-9-23-15/h2-3,5,9,14,18H,4,6-8,10-13H2,1H3,(H,24,30)
• InChIKey: DMRNRZBZVWNVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]butanamide
• Synonyms: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.982804
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23636745
• LogD (pH = 7.4): 1.5439099
• Log P: 1.6803759
• Molar Refractivity: 117.4817 cm^3
• Polarizability: 39.366283 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.95
• LOG S: -3.86
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8