N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 761789
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: c1(ncccn1)SCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CSc1ncccn1)C
• InChI: InChI=1S/C22H30N4OS/c1-17(2)13-18-6-8-19(9-7-18)14-26-12-3-5-20(15-26)25-21(27)16-28-22-23-10-4-11-24-22/h4,6-11,17,20H,3,5,12-16H2,1-2H3,(H,25,27)
• InChIKey: MVBWVLDTADFTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Log P: 3.8383815
• Molar Refractivity: 117.013 cm^3
• Polarizability: 45.24116 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.005345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6232151
• LogD (pH = 7.4): 3.3382602

供应商提供(Chembridge)

• Log P: 4.33
• LOG S: -4.34
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1