N-[(2,6-difluoro-3-methylphenyl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 352247
• Molecular Formular: C20H28F2N6O
• Molecular Mass: 406.4727264
• Monoisotopic Mass: 406.22926599
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(c(ccc1F)C)F)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C20H28F2N6O/c1-14-7-10-27(11-8-14)13-18-24-25-26-28(18)9-3-4-19(29)23-12-16-17(21)6-5-15(2)20(16)22/h5-6,14H,3-4,7-13H2,1-2H3,(H,23,29)
• InChIKey: DZGOZTSUIRXWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methylphenyl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methylphenyl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-(2,6-difluoro-3-methylbenzyl)-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0124491
• LogD (pH = 7.4): 2.323317
• Log P: 2.4483492
• Molar Refractivity: 120.4394 cm^3
• Polarizability: 40.262592 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: 3.16
• LOG S: -4.17
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8