(3R,4R)-4-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}piperidin-3-ol

• ChemBase ID: 764664
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1c2c(c(cc1N[C@H]1[C@H](O)CNCC1)C)ccc(c2)SC
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H21N3OS/c1-10-7-16(18-13-5-6-17-9-15(13)20)19-14-8-11(21-2)3-4-12(10)14/h3-4,7-8,13,15,17,20H,5-6,9H2,1-2H3,(H,18,19)/t13-,15-/m1/s1
• InChIKey: XESKNHYGWCVHPI-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-{[4-methyl-7-(methylthio)quinolin-2-yl]amino}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22613
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7176212
• LogD (pH = 7.4): 0.3160055
• Log P: 2.2932382
• Molar Refractivity: 89.5402 cm^3
• Polarizability: 35.37056 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.27
• LOG S: -1.49
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3