N-[3-(dimethylamino)propyl]-N-methyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine

• ChemBase ID: 421755
• Molecular Formular: C19H31N3OS
• Molecular Mass: 349.53394
• Monoisotopic Mass: 349.21878363
• SMILES: C(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C19H31N3OS/c1-20(2)12-8-13-21(3)16-9-7-14-22(15-16)19(23)17-10-5-6-11-18(17)24-4/h5-6,10-11,16H,7-9,12-15H2,1-4H3
• InChIKey: YAGDVOBYUIEDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-N-methyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-N-methyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-amine
• Synonyms: N,N,N'-trimethyl-N'-{1-[2-(methylthio)benzoyl]-3-piperidinyl}-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8945384
• LogD (pH = 7.4): -0.28341427
• Log P: 2.4622686
• Molar Refractivity: 105.8035 cm^3
• Polarizability: 40.641193 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -1.35
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5