3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 572589
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCn2nnnc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)CCn1nnnc1C
• InChI: InChI=1S/C18H23N7O/c1-12-5-3-7-15-17(12)20-18(19-15)14-6-4-9-24(11-14)16(26)8-10-25-13(2)21-22-23-25/h3,5,7,14H,4,6,8-11H2,1-2H3,(H,19,20)
• InChIKey: QEOMCHJYKYTATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-methyl-2-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8378036
• LogD (pH = 7.4): 1.1727301
• Log P: 1.179536
• Molar Refractivity: 110.4095 cm^3
• Polarizability: 38.040977 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: 1.25
• LOG S: -2.84
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4