2-chloro-6-methoxy-4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 581625
• Molecular Formular: C19H22ClNO3S
• Molecular Mass: 379.90088
• Monoisotopic Mass: 379.10089225
• SMILES: c1(C(=O)C2CN(Cc3cc(c(c(c3)OC)O)Cl)CCC2)c(ccs1)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2sccc2C)cc(c1O)Cl
• InChI: InChI=1S/C19H22ClNO3S/c1-12-5-7-25-19(12)17(22)14-4-3-6-21(11-14)10-13-8-15(20)18(23)16(9-13)24-2/h5,7-9,14,23H,3-4,6,10-11H2,1-2H3
• InChIKey: JGCURWMSQCMXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-chloro-6-methoxy-4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.2
• LOG S: -3.98
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 101.8257 cm^3
• Polarizability: 39.12225 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.488477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1304867
• LogD (pH = 7.4): 4.3308806
• Log P: 4.315308