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

• ChemBase ID: 340530
• Molecular Formular: C18H20ClNO2S
• Molecular Mass: 349.8749
• Monoisotopic Mass: 349.09032757
• SMILES: c1(C(=O)C2CN(Cc3cc(c(cc3)O)Cl)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H20ClNO2S/c1-12-6-8-23-18(12)17(22)14-3-2-7-20(11-14)10-13-4-5-16(21)15(19)9-13/h4-6,8-9,14,21H,2-3,7,10-11H2,1H3
• InChIKey: SYXFLAFOSAZFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.981492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1059322
• LogD (pH = 7.4): 4.362921
• Log P: 4.2698846
• Molar Refractivity: 95.3625 cm^3
• Polarizability: 36.582905 Å^3
• Polar Surface Area: 40.54 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: 4.42
• LOG S: -4.0
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4