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

• ChemBase ID: 632244
• 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)NCc1cscc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccsc2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C27H31N3O4S/c1-3-21-8-4-5-11-30(21)27(33)24-17-29(15-19-7-6-9-22(13-19)34-2)16-23(25(24)31)26(32)28-14-20-10-12-35-18-20/h6-7,9-10,12-13,16-18,21H,3-5,8,11,14-15H2,1-2H3,(H,28,32)
• InChIKey: CVZYEGYRDLINCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7496078
• LogD (pH = 7.4): 3.7496092
• Log P: 3.7496092
• Molar Refractivity: 137.2732 cm^3
• Polarizability: 52.25024 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: -6.62
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6