N-[(3R,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 836417
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5O3/c1-12-15(13(2)23-22-12)5-6-18(26)24-9-7-16(17(25)11-24)21-19(27)14-4-3-8-20-10-14/h3-4,8,10,16-17,25H,5-7,9,11H2,1-2H3,(H,21,27)(H,22,23)/t16-,17-/m1/s1
• InChIKey: RSEZVRVFVNFKDH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.701183
• LogD (pH = 7.4): -0.69278836
• Log P: -0.6926805
• Molar Refractivity: 101.4471 cm^3
• Polarizability: 38.070568 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.714991

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.15
• LOG S: -3.35
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 5