3-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 514026
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H25N3O3S/c1-15(25)18-5-6-19(28-18)21(27)24-11-8-16(9-12-24)4-7-20(26)23-14-17-3-2-10-22-13-17/h2-3,5-6,10,13,16H,4,7-9,11-12,14H2,1H3,(H,23,26)
• InChIKey: VZDNKWCFHSHSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(5-acetyl-2-thienyl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4314822
• LogD (pH = 7.4): 1.5030077
• Log P: 1.5040215
• Molar Refractivity: 108.7392 cm^3
• Polarizability: 41.36048 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -4.46
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7