N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 863249
• Molecular Formular: C25H36N4OS
• Molecular Mass: 440.64454
• Monoisotopic Mass: 440.26098279
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCCc1scnc1C
• InChI: InChI=1S/C25H36N4OS/c1-19-5-3-4-6-22(19)17-28-13-10-23(11-14-28)29-15-8-21(9-16-29)25(30)26-12-7-24-20(2)27-18-31-24/h3-6,18,21,23H,7-17H2,1-2H3,(H,26,30)
• InChIKey: GCEYQELTIJVLMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: 1'-(2-methylbenzyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.550606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.433656
• LogD (pH = 7.4): 0.051783964
• Log P: 2.880451
• Molar Refractivity: 129.2558 cm^3
• Polarizability: 49.80244 Å^3
• Polar Surface Area: 48.47 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: 2.08
• LOG S: -3.9
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7