(3R,4S)-3,4-dimethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-ol

• ChemBase ID: 508861
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H21NO3/c1-11-10-18(8-7-17(11,3)20)16(19)14-6-4-5-13-9-12(2)21-15(13)14/h4-6,9,11,20H,7-8,10H2,1-3H3/t11-,17+/m1/s1
• InChIKey: CVFWGFHEOHGFOZ-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7078828
• LogD (pH = 7.4): 1.7078828
• Log P: 1.7078828
• Molar Refractivity: 81.6995 cm^3
• Polarizability: 32.085022 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -2.94
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 1