3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 685883
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ccn1)CCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H25N5O/c1-13-10-16-17(11-14(13)2)24-18(23-16)5-6-19(26)25-9-3-4-15(12-25)20-21-7-8-22-20/h7-8,10-11,15H,3-6,9,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: YWFIHMPHWFILGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5,6-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9671065
• LogD (pH = 7.4): 2.2452378
• Log P: 2.304888
• Molar Refractivity: 101.0382 cm^3
• Polarizability: 39.79113 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.63
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4