1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide

• ChemBase ID: 423936
• Molecular Formular: C22H36N4OS
• Molecular Mass: 404.61244
• Monoisotopic Mass: 404.26098279
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCCSC)CC1
• Canonical SMILES: CSCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H36N4OS/c1-18-5-3-6-20(24-18)17-25-12-9-21(10-13-25)26-14-7-19(8-15-26)22(27)23-11-4-16-28-2/h3,5-6,19,21H,4,7-17H2,1-2H3,(H,23,27)
• InChIKey: BEYCMIXVKYJTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• Synonyms: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[3-(methylthio)propyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.044245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.580932
• LogD (pH = 7.4): -0.96840006
• Log P: 1.4346988
• Molar Refractivity: 118.9023 cm^3
• Polarizability: 46.527225 Å^3
• Polar Surface Area: 48.47 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: 0.94
• LOG S: -3.43
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7