N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 622835
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-13(2)22-18(14(12)10-20)24-8-6-15(17(25)11-24)23-19(26)16-5-3-4-7-21-16/h3-5,7,9,15,17,25H,6,8,11H2,1-2H3,(H,23,26)/t15-,17-/m1/s1
• InChIKey: RBIUGZYRCLJDFL-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2775022
• LogD (pH = 7.4): 1.3204676
• Log P: 1.3210446
• Molar Refractivity: 98.0618 cm^3
• Polarizability: 36.586414 Å^3
• Polar Surface Area: 102.14 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: 0.52
• LOG S: -2.47
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 3