1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 553014
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCn2nnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCn1cnnn1
• InChI: InChI=1S/C17H21N7O/c1-12-3-2-4-14-16(12)20-17(19-14)13-5-8-23(9-6-13)15(25)7-10-24-11-18-21-22-24/h2-4,11,13H,5-10H2,1H3,(H,19,20)
• InChIKey: DBKJJWIYYINXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 4-methyl-2-{1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5451172
• LogD (pH = 7.4): 0.89334095
• Log P: 0.9005637
• Molar Refractivity: 106.1228 cm^3
• Polarizability: 36.28076 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.94
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4