N-[(3R,4R)-3-hydroxy-1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 588747
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2oc(cc2)CCC)CC1)O)c1nccnc1
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H24N4O3/c1-2-3-13-4-5-14(25-13)11-22-9-6-15(17(23)12-22)21-18(24)16-10-19-7-8-20-16/h4-5,7-8,10,15,17,23H,2-3,6,9,11-12H2,1H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: ILFVPLVZQCWNEV-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(5-propyl-2-furyl)methyl]piperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.504031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7293361
• LogD (pH = 7.4): -0.08215945
• Log P: 0.28595123
• Molar Refractivity: 93.1737 cm^3
• Polarizability: 35.779568 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.72
• LOG S: -2.33
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6