1-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 390864
• Molecular Formular: C21H27NO3S
• Molecular Mass: 373.50898
• Monoisotopic Mass: 373.17116473
• SMILES: c1(scc(c1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H27NO3S/c1-16(24)20-10-18(13-26-20)12-22-8-4-7-21(14-22,15-23)11-17-5-3-6-19(9-17)25-2/h3,5-6,9-10,13,23H,4,7-8,11-12,14-15H2,1-2H3
• InChIKey: JVEIATRPHUXCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1619003
• LogD (pH = 7.4): 2.7842417
• Log P: 3.1184416
• Molar Refractivity: 105.839 cm^3
• Polarizability: 40.91115 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -3.14
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6