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

• ChemBase ID: 368216
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(oc(n1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-17-12-25(11-9-15(17)22-19(27)16-8-4-5-10-21-16)13-18-23-24-20(28-18)14-6-2-1-3-7-14/h1-8,10,15,17,26H,9,11-13H2,(H,22,27)/t15-,17-/m1/s1
• InChIKey: TXEBOQYMBWKKPQ-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7801281
• LogD (pH = 7.4): 0.29152414
• Log P: 0.35610107
• Molar Refractivity: 114.0192 cm^3
• Polarizability: 39.73091 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.42
• LOG S: -2.92
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 5