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

• ChemBase ID: 670881
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: [C@@H]1([C@@H](CN(C/C(=C/c2occc2)/C)CC1)O)N1CCOCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H26N2O3/c1-14(11-15-3-2-8-22-15)12-18-5-4-16(17(20)13-18)19-6-9-21-10-7-19/h2-3,8,11,16-17,20H,4-7,9-10,12-13H2,1H3/b14-11+/t16-,17-/m1/s1
• InChIKey: IZSJDXJETHFQRQ-OMCKNOPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0551221
• LogD (pH = 7.4): 0.1024625
• Log P: 0.9461772
• Molar Refractivity: 87.2149 cm^3
• Polarizability: 33.8748 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -0.72
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 4