1-[6-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase ID: 820489
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1onc(c1)C)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN(Cc1onc(c1)C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-7-21-17(9-15)11-18(12-25(3)14-20-10-16(2)24-28-20)22(23-21)26-8-4-5-19(27)13-26/h6-7,9-11,19,27H,4-5,8,12-14H2,1-3H3
• InChIKey: DNLMMXRSYWCCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[6-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• Synonyms: 1-[6-methyl-3-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-2-quinolinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7428217
• LogD (pH = 7.4): 3.0747185
• Log P: 3.2040722
• Molar Refractivity: 112.3324 cm^3
• Polarizability: 43.325134 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -1.77
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5