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

• ChemBase ID: 407610
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1c(scc1CCNC(=O)C1CCN(CC1)C(C)C)c1ccncc1
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCc1csc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H26N4OS/c1-14(2)23-11-6-15(7-12-23)18(24)21-10-5-17-13-25-19(22-17)16-3-8-20-9-4-16/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H,21,24)
• InChIKey: LXSAYFSSIKXLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.511512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.415418
• LogD (pH = 7.4): -0.09570825
• Log P: 1.9622449
• Molar Refractivity: 111.1992 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: 2.36
• LOG S: -3.83
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6