(3R,4R)-4-(morpholin-4-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-ol

• ChemBase ID: 472863
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [C@@H]1([C@@H](CN(CC1)C/C=C/c1ccccc1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CN(C/C=C/c2ccccc2)CC[C@H]1N1CCOCC1
• InChI: InChI=1S/C18H26N2O2/c21-18-15-19(9-4-7-16-5-2-1-3-6-16)10-8-17(18)20-11-13-22-14-12-20/h1-7,17-18,21H,8-15H2/b7-4+/t17-,18-/m1/s1
• InChIKey: KDONBMBVLLFAPU-DSCOKBBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(morpholin-4-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(morpholin-4-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-morpholinyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5355337
• LogD (pH = 7.4): 0.64239126
• Log P: 1.6425693
• Molar Refractivity: 90.542 cm^3
• Polarizability: 35.176964 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -1.08
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4