N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 425685
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: n1c(scc1C)CCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cc1csc(n1)CCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C18H23N3OS/c1-13-12-23-17(21-13)8-10-20-18(22)15-6-4-14(5-7-15)16-3-2-9-19-11-16/h4-7,12,16,19H,2-3,8-11H2,1H3,(H,20,22)
• InChIKey: PDXIQFQNSYJVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1632797
• LogD (pH = 7.4): -0.4516893
• Log P: 2.055396
• Molar Refractivity: 93.816 cm^3
• Polarizability: 35.893806 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.03
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5