1-ethyl-3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 598144
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1c(scc1CCNC(=O)C1(CN(CCC1)CC)C)c1ccncc1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C19H26N4OS/c1-3-23-12-4-8-19(2,14-23)18(24)21-11-7-16-13-25-17(22-16)15-5-9-20-10-6-15/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: SRHRREBBEPFBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-3-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-ethyl-3-methyl-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1762812
• LogD (pH = 7.4): -0.06752918
• Log P: 2.2575917
• Molar Refractivity: 111.1274 cm^3
• Polarizability: 39.7438 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.03
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6