5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 328828
• Molecular Formular: C27H31N3O4S
• Molecular Mass: 493.61774
• Monoisotopic Mass: 493.20352749
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1sccc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2cccs2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C27H31N3O4S/c1-3-20-9-4-5-12-30(20)27(33)24-18-29(16-19-8-6-10-21(14-19)34-2)17-23(25(24)31)26(32)28-15-22-11-7-13-35-22/h6-8,10-11,13-14,17-18,20H,3-5,9,12,15-16H2,1-2H3,(H,28,32)
• InChIKey: IJKXRBAUGVVLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8820472
• LogD (pH = 7.4): 3.8820484
• Log P: 3.8820486
• Molar Refractivity: 137.0573 cm^3
• Polarizability: 52.252865 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -6.69
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6