{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]quinolin-3-yl}methanol

• ChemBase ID: 676751
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2nc3c(cc2CO)cccc3)CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H24N4O/c1-15-5-4-8-20-21(15)26-22(24-20)16-9-11-27(12-10-16)23-18(14-28)13-17-6-2-3-7-19(17)25-23/h2-8,13,16,28H,9-12,14H2,1H3,(H,24,26)
• InChIKey: HSUIDRFWSLAVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]quinolin-3-yl}methanol
• IUPAC Traditional name: {2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]quinolin-3-yl}methanol
• Synonyms: {2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-3-quinolinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2271893
• LogD (pH = 7.4): 4.2215123
• Log P: 4.2584987
• Molar Refractivity: 111.7259 cm^3
• Polarizability: 44.68318 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -4.85
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3