4-methyl-2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 407527
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2ccc(c3nc[nH]n3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H22N6O/c1-14-4-2-6-18-19(14)26-21(25-18)17-5-3-11-28(12-17)22(29)16-9-7-15(8-10-16)20-23-13-24-27-20/h2,4,6-10,13,17H,3,5,11-12H2,1H3,(H,25,26)(H,23,24,27)
• InChIKey: LTKOADMOLUUEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2664905
• LogD (pH = 7.4): 3.5994768
• Log P: 3.6101716
• Molar Refractivity: 123.237 cm^3
• Polarizability: 43.520588 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.28
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3