(3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}piperidin-3-ol

• ChemBase ID: 457012
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(c(oc(c1)CN(CC)CC)c1ccccc1)C(=O)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CCN(Cc1cc(c(o1)c1ccccc1)C(=O)N1CC[C@H]([C@@H](C1)O)N)CC
• InChI: InChI=1S/C21H29N3O3/c1-3-23(4-2)13-16-12-17(20(27-16)15-8-6-5-7-9-15)21(26)24-11-10-18(22)19(25)14-24/h5-9,12,18-19,25H,3-4,10-11,13-14,22H2,1-2H3/t18-,19-/m1/s1
• InChIKey: TZCJZHBDIFFTCK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-{5-[(diethylamino)methyl]-2-phenyl-3-furoyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8482747
• LogD (pH = 7.4): -2.1059623
• Log P: 1.0746071
• Molar Refractivity: 106.8532 cm^3
• Polarizability: 42.34527 Å^3
• Polar Surface Area: 82.94 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: 1.19
• LOG S: -2.92
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 6