(3S,4R)-3-ethyl-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methylpiperidin-4-ol

• ChemBase ID: 402748
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1cccc(c1OCCn1cncc1)OC
• InChI: InChI=1S/C21H31N3O3/c1-4-18-15-24(10-8-21(18,2)25)14-17-6-5-7-19(26-3)20(17)27-13-12-23-11-9-22-16-23/h5-7,9,11,16,18,25H,4,8,10,12-15H2,1-3H3/t18-,21+/m0/s1
• InChIKey: FUFKXPGQGVTYPB-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2956257
• LogD (pH = 7.4): 0.93358135
• Log P: 2.0287554
• Molar Refractivity: 106.8475 cm^3
• Polarizability: 41.52159 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -2.44
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 8