3-hydroxy-3-{[methyl(thiophen-2-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 531737
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1sccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C21H28N2O2S/c1-22(16-19-11-6-15-26-19)17-21(25)12-7-14-23(20(21)24)13-5-10-18-8-3-2-4-9-18/h2-4,6,8-9,11,15,25H,5,7,10,12-14,16-17H2,1H3
• InChIKey: NVBHAHFMNWGNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{[methyl(thiophen-2-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-{[methyl(thiophen-2-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-{[methyl(2-thienylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4441395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3466423
• LogD (pH = 7.4): 2.0358572
• Log P: 3.4072294
• Molar Refractivity: 106.7027 cm^3
• Polarizability: 41.452843 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.81
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8