(3R,4R)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(quinolin-4-yl)piperidin-3-ol

• ChemBase ID: 557374
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: N1(c2c3c(ncc2)cccc3)C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)c1ccnc2c1cccc2
• InChI: InChI=1S/C23H27N5O/c29-22-17-28(20-8-11-24-19-6-2-1-5-18(19)20)12-9-21(22)26-13-15-27(16-14-26)23-7-3-4-10-25-23/h1-8,10-11,21-22,29H,9,12-17H2/t21-,22-/m1/s1
• InChIKey: LSRASSADWBTPCX-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(quinolin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(quinolin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-(4-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.209818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1040206
• LogD (pH = 7.4): 1.4672511
• Log P: 2.6904807
• Molar Refractivity: 115.6613 cm^3
• Polarizability: 45.19824 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.86