3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 760239
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H25N3O3S/c1-15(25)19-11-18(14-28-19)21(27)24-9-6-16(7-10-24)4-5-20(26)23-13-17-3-2-8-22-12-17/h2-3,8,11-12,14,16H,4-7,9-10,13H2,1H3,(H,23,26)
• InChIKey: QZZHCASIGSBVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(5-acetyl-3-thienyl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.549533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2990427
• LogD (pH = 7.4): 1.3705683
• Log P: 1.371582
• Molar Refractivity: 108.9551 cm^3
• Polarizability: 41.354954 Å^3
• Polar Surface Area: 79.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -4.47
• Polar Surface Area: 79.37 Å^2