4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one

• ChemBase ID: 437832
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(C1)c1ncccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H29N7O/c1-16-7-11-25(12-8-16)15-19-22-23-24-27(19)10-4-6-20(28)26-13-17(14-26)18-5-2-3-9-21-18/h2-3,5,9,16-17H,4,6-8,10-15H2,1H3
• InChIKey: OUWWXVQSWIPJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one
• Synonyms: 2-[1-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanoyl)azetidin-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.71407
• LogD (pH = 7.4): 0.6293401
• Log P: 0.75480443
• Molar Refractivity: 119.9703 cm^3
• Polarizability: 41.155464 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.95
• LOG S: -1.51
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7