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

• ChemBase ID: 749732
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O3/c25-17-12-24(11-14-3-4-18(27-14)16-5-8-21-23-16)9-6-15(17)22-19(26)13-2-1-7-20-10-13/h1-5,7-8,10,15,17,25H,6,9,11-12H2,(H,21,23)(H,22,26)/t15-,17-/m1/s1
• InChIKey: HDKFUHWKYHQNII-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094632
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0051668
• LogD (pH = 7.4): -0.28739002
• Log P: 0.20838176
• Molar Refractivity: 99.757 cm^3
• Polarizability: 38.963856 Å^3
• Polar Surface Area: 107.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.05
• LOG S: -3.15
• Polar Surface Area: 107.28 Å^2
• Rotatable Bonds: 5