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

• ChemBase ID: 503631
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1c(cncc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1ccncc1C
• InChI: InChI=1S/C17H25N7O/c1-13-4-7-23(8-5-13)11-16-20-21-22-24(16)12-17(25)19-10-15-3-6-18-9-14(15)2/h3,6,9,13H,4-5,7-8,10-12H2,1-2H3,(H,19,25)
• InChIKey: NBERGNBHCHUEEX-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-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• Synonyms: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[(3-methyl-4-pyridinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728311
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8055697
• LogD (pH = 7.4): 0.3729602
• Log P: 0.419599
• Molar Refractivity: 108.3953 cm^3
• Polarizability: 36.28838 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.9
• LOG S: -1.99
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6