(3S,5R)-5-(2,3-dihydro-1H-isoindole-2-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide

• ChemBase ID: 605376
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)[C@@H]2C[C@H](C(=O)Nc3cnc(cc3)C)CNC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N1Cc2c(C1)cccc2)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-6-7-19(11-23-14)24-20(26)17-8-18(10-22-9-17)21(27)25-12-15-4-2-3-5-16(15)13-25/h2-7,11,17-18,22H,8-10,12-13H2,1H3,(H,24,26)/t17-,18+/m0/s1
• InChIKey: JNSITGBVTNFFQW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(2,3-dihydro-1H-isoindole-2-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide
• IUPAC Traditional name: (3S,5R)-5-(1,3-dihydroisoindole-2-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide
• Synonyms: (3S*,5R*)-5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2703798
• LogD (pH = 7.4): -0.6811814
• Log P: 0.8789012
• Molar Refractivity: 104.5019 cm^3
• Polarizability: 39.830193 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.31
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3