(3S,4S)-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidine-3,4-diol

• ChemBase ID: 822889
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)c2cc(c(cc2)OC)CC=C)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C16H21NO4/c1-3-4-11-9-12(5-6-15(11)21-2)16(20)17-8-7-13(18)14(19)10-17/h3,5-6,9,13-14,18-19H,1,4,7-8,10H2,2H3/t13-,14-/m0/s1
• InChIKey: MVRCEIOYPSOCSH-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(3-allyl-4-methoxybenzoyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8399024
• LogD (pH = 7.4): 0.8399024
• Log P: 0.83990264
• Molar Refractivity: 80.5017 cm^3
• Polarizability: 30.69184 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.02
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4