N-[(3R,4R)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 465604
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)C/C=C/c1ccc(cc1)OC)O)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-27-18-8-6-16(7-9-18)4-3-12-24-13-10-19(20(25)15-24)23-21(26)17-5-2-11-22-14-17/h2-9,11,14,19-20,25H,10,12-13,15H2,1H3,(H,23,26)/b4-3+/t19-,20-/m1/s1
• InChIKey: MSCUUTKBPDWFSE-FMEUAVTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7358465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7249729
• LogD (pH = 7.4): 0.9454026
• Log P: 1.3431187
• Molar Refractivity: 105.8188 cm^3
• Polarizability: 40.355263 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.95
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6