N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 317670
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N3OS/c1-22-12-9-18(10-13-22)23-11-3-4-17(15-23)21-20(24)14-16-5-7-19(25-2)8-6-16/h5-8,17-18H,3-4,9-15H2,1-2H3,(H,21,24)
• InChIKey: PTMUIBWRDLLSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide
• Synonyms: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-[4-(methylthio)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.779762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6573138
• LogD (pH = 7.4): -0.005490719
• Log P: 2.1669598
• Molar Refractivity: 107.5248 cm^3
• Polarizability: 41.96618 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: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -2.84
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4