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

• ChemBase ID: 527670
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(C)cccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H30N6O/c1-16-9-12-25(13-10-16)15-19-22-23-24-26(19)11-5-8-20(27)21-14-18-7-4-3-6-17(18)2/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,21,27)
• InChIKey: DBJUIUOKJKBSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72704524
• LogD (pH = 7.4): 2.0379133
• Log P: 2.1629453
• Molar Refractivity: 120.0066 cm^3
• Polarizability: 40.852238 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: 2.83
• LOG S: -3.32
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8