N-benzyl-1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 574997
• Molecular Formular: C22H35N3OS
• Molecular Mass: 389.5978
• Monoisotopic Mass: 389.25008376
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H35N3OS/c1-27-16-6-12-24-14-10-21(11-15-24)25-13-5-9-20(18-25)22(26)23-17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H,23,26)
• InChIKey: KVOIFPGYQSIIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.814012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9465902
• LogD (pH = 7.4): -0.5640414
• Log P: 2.5954366
• Molar Refractivity: 116.8359 cm^3
• Polarizability: 45.67392 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -3.52
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7