N-[(1S,2R)-2-{[1-(2-chlorophenyl)piperidin-4-yl]amino}cyclobutyl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 406932
• Molecular Formular: C18H26ClN3OS
• Molecular Mass: 367.93654
• Monoisotopic Mass: 367.14851115
• SMILES: N1(c2c(Cl)cccc2)CCC(N[C@H]2[C@@H](NC(=O)CSC)CC2)CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CC[C@H]1NC1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C18H26ClN3OS/c1-24-12-18(23)21-16-7-6-15(16)20-13-8-10-22(11-9-13)17-5-3-2-4-14(17)19/h2-5,13,15-16,20H,6-12H2,1H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: IYISLXYEAQAHOJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.69356453
• LogD (pH = 7.4): 0.34134358
• Log P: 2.4898615
• Molar Refractivity: 102.203 cm^3
• Polarizability: 39.776 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.23
• LOG S: -3.79
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6