N-butyl-1-cyclohexyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 826865
• Molecular Formular: C26H36N4O3S
• Molecular Mass: 484.65404
• Monoisotopic Mass: 484.25081203
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1)C1CCCCC1
• InChI: InChI=1S/C26H36N4O3S/c1-2-3-11-27-25(32)22-18-30(20-8-5-4-6-9-20)19-23(24(22)31)26(33)29-14-12-28(13-15-29)17-21-10-7-16-34-21/h7,10,16,18-20H,2-6,8-9,11-15,17H2,1H3,(H,27,32)
• InChIKey: DZMUOOBDUBQYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-cyclohexyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-butyl-1-cyclohexyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• Synonyms: N-butyl-1-cyclohexyl-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6466289
• LogD (pH = 7.4): 3.4640315
• Log P: 3.4960723
• Molar Refractivity: 135.8346 cm^3
• Polarizability: 51.98932 Å^3
• Polar Surface Area: 72.96 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: 2.73
• LOG S: -5.83
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6