2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase ID: 688405
• Molecular Formular: C19H25F3N6O
• Molecular Mass: 410.4366096
• Monoisotopic Mass: 410.20419411
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N6O/c1-14-6-9-27(10-7-14)12-17-24-25-26-28(17)13-18(29)23-8-5-15-3-2-4-16(11-15)19(20,21)22/h2-4,11,14H,5-10,12-13H2,1H3,(H,23,29)
• InChIKey: YXQRNNDASGNAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• Synonyms: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.678457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3409332
• LogD (pH = 7.4): 2.2490814
• Log P: 2.2903597
• Molar Refractivity: 116.2397 cm^3
• Polarizability: 38.36542 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -4.29
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7