N-[(3R,4R)-3-hydroxy-1-(2-methylquinolin-4-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 857293
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-13-10-18(14-4-2-3-5-15(14)23-13)25-9-6-16(19(26)12-25)24-20(27)17-11-21-7-8-22-17/h2-5,7-8,10-11,16,19,26H,6,9,12H2,1H3,(H,24,27)/t16-,19-/m1/s1
• InChIKey: GBQSYYNLTYKFCI-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(2-methylquinolin-4-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(2-methylquinolin-4-yl)piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(2-methylquinolin-4-yl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2749171
• LogD (pH = 7.4): -0.6709645
• Log P: 0.51472414
• Molar Refractivity: 100.9068 cm^3
• Polarizability: 39.57581 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.7
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3