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

• ChemBase ID: 782827
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)CCCn1ccnc1C
• InChI: InChI=1S/C21H27N5O/c1-15-5-3-6-18-20(15)24-21(23-18)17-8-12-26(13-9-17)19(27)7-4-11-25-14-10-22-16(25)2/h3,5-6,10,14,17H,4,7-9,11-13H2,1-2H3,(H,23,24)
• InChIKey: GXPJLVKCRISVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• Synonyms: 4-methyl-2-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6696737
• LogD (pH = 7.4): 1.7857401
• Log P: 2.03803
• Molar Refractivity: 105.6934 cm^3
• Polarizability: 41.638424 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.71
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5