(2-ethoxy-5-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase ID: 466847
• Molecular Formular: C23H28FNO4
• Molecular Mass: 401.4711232
• Monoisotopic Mass: 401.2002366
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OCC)CO)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H28FNO4/c1-3-29-21-8-6-16(11-19(21)15-26)13-25-10-4-5-18(14-25)23(27)17-7-9-22(28-2)20(24)12-17/h6-9,11-12,18,26H,3-5,10,13-15H2,1-2H3
• InChIKey: SFOWJLJQRVAIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (2-ethoxy-5-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)methanol
• Synonyms: {1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.666452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1492016
• LogD (pH = 7.4): 2.849758
• Log P: 3.3147173
• Molar Refractivity: 111.353 cm^3
• Polarizability: 42.653507 Å^3
• Polar Surface Area: 59.0 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: 3.75
• LOG S: -3.8
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5