(5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase ID: 777631
• Molecular Formular: C23H28ClNO4
• Molecular Mass: 417.92572
• Monoisotopic Mass: 417.17068606
• SMILES: c1(C(=O)C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H28ClNO4/c1-3-29-21-8-6-16(11-18(21)15-26)13-25-10-4-5-17(14-25)23(27)20-12-19(24)7-9-22(20)28-2/h6-9,11-12,17,26H,3-5,10,13-15H2,1-2H3
• InChIKey: JRBDLCTVCPPVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.646383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7559953
• LogD (pH = 7.4): 3.4050949
• Log P: 3.77606
• Molar Refractivity: 115.9414 cm^3
• Polarizability: 44.855843 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: 4.52
• LOG S: -4.29
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5