(3S,4R)-3-ethyl-1-[3-(2-methoxyphenyl)benzoyl]-4-methylpiperidin-4-ol

• ChemBase ID: 700175
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C22H27NO3/c1-4-18-15-23(13-12-22(18,2)25)21(24)17-9-7-8-16(14-17)19-10-5-6-11-20(19)26-3/h5-11,14,18,25H,4,12-13,15H2,1-3H3/t18-,22+/m0/s1
• InChIKey: XOMWOHRYGUAAHI-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-1-[3-(2-methoxyphenyl)benzoyl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-1-[3-(2-methoxyphenyl)benzoyl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-1-[(2'-methoxybiphenyl-3-yl)carbonyl]-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2833207
• LogD (pH = 7.4): 3.283321
• Log P: 3.283321
• Molar Refractivity: 103.9091 cm^3
• Polarizability: 41.268757 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.32
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4