3-(1-methylpiperidin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide

• ChemBase ID: 502215
• Molecular Formular: C15H25N3OS2
• Molecular Mass: 327.5085
• Monoisotopic Mass: 327.14390444
• SMILES: n1c(csc1CSC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C15H25N3OS2/c1-18-8-4-3-5-13(18)6-7-14(19)16-9-12-10-21-15(17-12)11-20-2/h10,13H,3-9,11H2,1-2H3,(H,16,19)
• InChIKey: FYFSHXWUIQWKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6656814
• LogD (pH = 7.4): -0.38847086
• Log P: 1.7220706
• Molar Refractivity: 90.2779 cm^3
• Polarizability: 35.273754 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.98
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7