(4S)-3,3,4-trimethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 683742
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C20H25NO3/c1-14-8-9-17(24-14)15-6-5-7-16(12-15)18(22)21-11-10-20(4,23)19(2,3)13-21/h5-9,12,23H,10-11,13H2,1-4H3/t20-/m0/s1
• InChIKey: DVVTXPUUFYQUMF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[3-(5-methyl-2-furyl)benzoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5038805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7485828
• LogD (pH = 7.4): 2.7485828
• Log P: 2.748583
• Molar Refractivity: 94.7284 cm^3
• Polarizability: 37.365997 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.23
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2