(4S)-4-(methoxymethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 576911
• Molecular Formular: C16H25NO5
• Molecular Mass: 311.3734
• Monoisotopic Mass: 311.17327291
• SMILES: N1(C(=O)c2oc(cc2)COC)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC[C@@](C(C1)(C)C)(O)COC
• InChI: InChI=1S/C16H25NO5/c1-15(2)10-17(8-7-16(15,19)11-21-4)14(18)13-6-5-12(22-13)9-20-3/h5-6,19H,7-11H2,1-4H3/t16-/m1/s1
• InChIKey: RCURKGIEJNAYIN-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(methoxymethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-4-(methoxymethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S*)-4-(methoxymethyl)-1-[5-(methoxymethyl)-2-furoyl]-3,3-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29379067
• LogD (pH = 7.4): 0.29379037
• Log P: 0.2937907
• Molar Refractivity: 82.182 cm^3
• Polarizability: 31.629202 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.09
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 5