3-hydroxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase ID: 689669
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1cscc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1cscc1
• InChI: InChI=1S/C22H30N2O2S/c1-17(2)20-7-5-18(6-8-20)14-24-11-4-10-22(26,21(24)25)16-23(3)13-19-9-12-27-15-19/h5-9,12,15,17,26H,4,10-11,13-14,16H2,1-3H3
• InChIKey: PPEVKZHMJFYDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[methyl(3-thienylmethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8716412
• LogD (pH = 7.4): 2.6136878
• Log P: 3.7865694
• Molar Refractivity: 111.7534 cm^3
• Polarizability: 43.21073 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -5.27
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7