N-[(1S,2R)-2-[(1-benzylpiperidin-4-yl)amino]cyclobutyl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 337795
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: N([C@@H]1[C@H](NC2CCN(Cc3ccccc3)CC2)CC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N[C@H]1CC[C@H]1NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H29N3OS/c1-24-14-19(23)21-18-8-7-17(18)20-16-9-11-22(12-10-16)13-15-5-3-2-4-6-15/h2-6,16-18,20H,7-14H2,1H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: GSOFFSOHWKNGPC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-benzylpiperidin-4-yl)amino]cyclobutyl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-benzylpiperidin-4-yl)amino]cyclobutyl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(1S*,2R*)-2-[(1-benzyl-4-piperidinyl)amino]cyclobutyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2895725
• LogD (pH = 7.4): -0.9648638
• Log P: 1.7191699
• Molar Refractivity: 101.5123 cm^3
• Polarizability: 40.143066 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -2.82
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7