N-[(3R,4R)-3-hydroxy-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 430432
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C23H30N4O2/c1-17-3-2-4-20(15-17)26-12-7-19(8-13-26)27-14-9-21(22(28)16-27)25-23(29)18-5-10-24-11-6-18/h2-6,10-11,15,19,21-22,28H,7-9,12-14,16H2,1H3,(H,25,29)/t21-,22-/m1/s1
• InChIKey: JHCIGEBGLWXFAN-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1'-(3-methylphenyl)-1,4'-bipiperidin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4861139
• LogD (pH = 7.4): 0.21297084
• Log P: 1.5977489
• Molar Refractivity: 115.4152 cm^3
• Polarizability: 43.865906 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -3.13
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4