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

• ChemBase ID: 423598
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: CC(CCn1c(CN2CCCC(C2)N2CCOCC2)nc2c1cccc2)C
• InChI: InChI=1S/C22H34N4O/c1-18(2)9-11-26-21-8-4-3-7-20(21)23-22(26)17-24-10-5-6-19(16-24)25-12-14-27-15-13-25/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3
• InChIKey: USYYROBBDLAARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9779195
• LogD (pH = 7.4): 2.7598062
• Log P: 3.37437
• Molar Refractivity: 110.4619 cm^3
• Polarizability: 44.51529 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.98
• LOG S: -2.28
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5