4-(5-methylpyridin-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-ol

• ChemBase ID: 434632
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12C(C(=O)N3CCC(c4ncc(cc4)C)(CC3)O)CCCCn1nnn2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H24N6O2/c1-13-5-6-15(19-12-13)18(26)7-10-23(11-8-18)17(25)14-4-2-3-9-24-16(14)20-21-22-24/h5-6,12,14,26H,2-4,7-11H2,1H3
• InChIKey: XPRFMDUECWCUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 4-(5-methylpyridin-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-ol
• Synonyms: 4-(5-methylpyridin-2-yl)-1-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3975935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49631584
• LogD (pH = 7.4): 0.6131724
• Log P: 0.61490583
• Molar Refractivity: 108.7187 cm^3
• Polarizability: 36.445515 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.55
• LOG S: -2.64
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 2