3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 860682
• Molecular Formular: C22H25ClN2O3S
• Molecular Mass: 432.9635
• Monoisotopic Mass: 432.12744135
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H25ClN2O3S/c1-15(26)19-9-10-20(29-19)22(28)25-12-4-5-16(14-25)8-11-21(27)24-13-17-6-2-3-7-18(17)23/h2-3,6-7,9-10,16H,4-5,8,11-14H2,1H3,(H,24,27)
• InChIKey: UDOAWDVNKBIQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(5-acetyl-2-thienyl)carbonyl]-3-piperidinyl}-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4036922
• LogD (pH = 7.4): 3.4036922
• Log P: 3.4036922
• Molar Refractivity: 115.6239 cm^3
• Polarizability: 44.138443 Å^3
• Polar Surface Area: 66.48 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: 2.72
• LOG S: -4.63
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7