5-(3-benzoylpiperidine-1-carbonyl)-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 778405
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C19H23N3O2S/c1-3-20-19-21-13(2)17(25-19)18(24)22-11-7-10-15(12-22)16(23)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3,(H,20,21)
• InChIKey: LOKSPCYPJRSCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzoylpiperidine-1-carbonyl)-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(3-benzoylpiperidine-1-carbonyl)-N-ethyl-4-methyl-1,3-thiazol-2-amine
• Synonyms: (1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3-piperidinyl)(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6907516
• LogD (pH = 7.4): 2.6909316
• Log P: 2.690934
• Molar Refractivity: 100.9745 cm^3
• Polarizability: 37.510994 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.27
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5