1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 821136
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H32N4O2S/c1-28-13-8-20(26)24-11-6-19(7-12-24)25-10-3-5-18(16-25)21(27)23-15-17-4-2-9-22-14-17/h2,4,9,14,18-19H,3,5-8,10-13,15-16H2,1H3,(H,23,27)
• InChIKey: BKSFYWOMIKMATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[3-(methylthio)propanoyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7956817
• LogD (pH = 7.4): -1.446112
• Log P: 0.65456545
• Molar Refractivity: 114.1941 cm^3
• Polarizability: 44.43929 Å^3
• Polar Surface Area: 65.54 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: 0.76
• LOG S: -1.5
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7