(3R,4R)-4-(azepan-1-yl)-1-(quinolin-4-yl)piperidin-3-ol

• ChemBase ID: 581764
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1(c2c3c(ncc2)cccc3)C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c24-20-15-23(14-10-19(20)22-12-5-1-2-6-13-22)18-9-11-21-17-8-4-3-7-16(17)18/h3-4,7-9,11,19-20,24H,1-2,5-6,10,12-15H2/t19-,20-/m1/s1
• InChIKey: VSONHHUYDZFBAC-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-(quinolin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-(quinolin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-(4-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8845745
• LogD (pH = 7.4): -0.21566206
• Log P: 2.8703907
• Molar Refractivity: 97.6991 cm^3
• Polarizability: 39.0651 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -3.25
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2