2-{4-[(dimethylamino)methyl]phenyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 560481
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H29N3OS/c1-24(2)16-17-11-13-18(14-12-17)20-9-6-7-15-25(20)22(26)23-19-8-4-5-10-21(19)27-3/h4-5,8,10-14,20H,6-7,9,15-16H2,1-3H3,(H,23,26)
• InChIKey: MYPVTSXGBOUIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(dimethylamino)methyl]phenyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-{4-[(dimethylamino)methyl]phenyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-{4-[(dimethylamino)methyl]phenyl}-N-[2-(methylthio)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.416195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3720709
• LogD (pH = 7.4): 3.002351
• Log P: 4.528983
• Molar Refractivity: 117.1175 cm^3
• Polarizability: 44.527176 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.5
• LOG S: -4.99
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5