N-(2-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}thiophen-3-yl)acetamide

• ChemBase ID: 726136
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)c(NC(=O)C)ccs1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C19H23N3O3S/c1-13(23)20-17-9-11-26-18(17)19(24)22-10-3-4-15(12-22)21-14-5-7-16(25-2)8-6-14/h5-9,11,15,21H,3-4,10,12H2,1-2H3,(H,20,23)
• InChIKey: FUECLQRYKJQXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}thiophen-3-yl)acetamide
• IUPAC Traditional name: N-(2-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}thiophen-3-yl)acetamide
• Synonyms: N-[2-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-3-thienyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2907248
• LogD (pH = 7.4): 2.6470876
• Log P: 2.6542222
• Molar Refractivity: 104.6399 cm^3
• Polarizability: 38.47443 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5