3-{[(1-benzothiophen-5-ylmethyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 443570
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1cc2c(scc2)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)ccs2)CC1CC1
• InChI: InChI=1S/C19H24N2O2S/c22-18-19(23,7-1-8-21(18)12-14-2-3-14)13-20-11-15-4-5-17-16(10-15)6-9-24-17/h4-6,9-10,14,20,23H,1-3,7-8,11-13H2
• InChIKey: RRSLCQMEKSJOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-benzothiophen-5-ylmethyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-{[(1-benzothiophen-5-ylmethyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• Synonyms: 3-{[(1-benzothien-5-ylmethyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Polarizability: 38.640667 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.452385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6173166
• LogD (pH = 7.4): 0.97974503
• Log P: 2.3101993
• Molar Refractivity: 95.8316 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.21