{3-[(3-chlorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 394931
• Molecular Formular: C22H26ClNO2S
• Molecular Mass: 403.96534
• Monoisotopic Mass: 403.13727776
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)scc2c1CCCC2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1scc2c1CCCC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClNO2S/c23-18-7-3-5-16(11-18)12-22(15-25)9-4-10-24(14-22)21(26)20-19-8-2-1-6-17(19)13-27-20/h3,5,7,11,13,25H,1-2,4,6,8-10,12,14-15H2
• InChIKey: SMNILZYEFVRQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl}methanol
• Synonyms: [3-(3-chlorobenzyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1313596
• LogD (pH = 7.4): 5.1313596
• Log P: 5.1313596
• Molar Refractivity: 111.5891 cm^3
• Polarizability: 42.54768 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.33
• LOG S: -5.79
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4