N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 863254
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c2c(cc1)cc(CN1C[C@H]([C@H](NC(=O)c3ncccc3)CC1)O)cc2)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H24N4O2/c1-24-10-7-16-12-15(5-6-19(16)24)13-25-11-8-17(20(26)14-25)23-21(27)18-4-2-3-9-22-18/h2-7,9-10,12,17,20,26H,8,11,13-14H2,1H3,(H,23,27)/t17-,20-/m1/s1
• InChIKey: XIZPYYIVGOYHJU-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[(1-methylindol-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9932456
• LogD (pH = 7.4): 0.78017104
• Log P: 1.5991627
• Molar Refractivity: 104.6482 cm^3
• Polarizability: 41.29403 Å^3
• Polar Surface Area: 70.39 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: 0.73
• LOG S: -2.48
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4