2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 605709
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H21N5O2S/c1-25-16-13(3-2-6-20-16)17(24)21-8-4-12(5-9-21)15-19-7-10-22(15)11-14(18)23/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H2,18,23)
• InChIKey: PAYNUJNIJYFRBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-[2-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19861609
• LogD (pH = 7.4): 0.41913092
• Log P: 0.44525412
• Molar Refractivity: 97.8405 cm^3
• Polarizability: 36.978924 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.71
• LOG S: -2.52
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5