1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 605646
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O2S/c1-28-14-9-20(26)24-12-7-19(8-13-24)25-11-4-5-17(16-25)21(27)23-15-18-6-2-3-10-22-18/h2-3,6,10,17,19H,4-5,7-9,11-16H2,1H3,(H,23,27)
• InChIKey: SAIGYEKCSHIFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[3-(methylthio)propanoyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6566823
• LogD (pH = 7.4): -1.3419656
• Log P: 0.7360374
• Molar Refractivity: 113.6719 cm^3
• Polarizability: 44.44013 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