N-[(3-methoxyphenyl)methyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 626390
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)Cc1sccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C22H28N2O3S/c1-27-19-7-2-5-18(13-19)15-23-21(25)10-9-17-6-3-11-24(16-17)22(26)14-20-8-4-12-28-20/h2,4-5,7-8,12-13,17H,3,6,9-11,14-16H2,1H3,(H,23,25)
• InChIKey: JOESRLRZPKUCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(2-thienylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.462376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9320548
• LogD (pH = 7.4): 2.9320548
• Log P: 2.9320548
• Molar Refractivity: 111.1468 cm^3
• Polarizability: 43.038166 Å^3
• Polar Surface Area: 58.64 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: 4.06
• LOG S: -4.69
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7