(3S,4R)-1-(1-benzofuran-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 716487
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)cco2)C
• InChI: InChI=1S/C19H25NO3/c1-13(2)10-16-12-20(8-7-19(16,3)22)18(21)15-4-5-17-14(11-15)6-9-23-17/h4-6,9,11,13,16,22H,7-8,10,12H2,1-3H3/t16-,19+/m0/s1
• InChIKey: PUEHXDNYVKKUDQ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-benzofuran-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(1-benzofuran-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-1-(1-benzofuran-5-ylcarbonyl)-3-isobutyl-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6844778
• LogD (pH = 7.4): 2.6844778
• Log P: 2.6844778
• Molar Refractivity: 90.3004 cm^3
• Polarizability: 35.84468 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -3.96
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3