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

• ChemBase ID: 533057
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1c(scc1CCNC(=O)C1CN(C(C)C)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C19H26N4OS/c1-14(2)23-11-3-4-16(12-23)18(24)21-10-7-17-13-25-19(22-17)15-5-8-20-9-6-15/h5-6,8-9,13-14,16H,3-4,7,10-12H2,1-2H3,(H,21,24)
• InChIKey: LIKYRVIAFOEFOI-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-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-isopropyl-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3130116
• LogD (pH = 7.4): -0.19050594
• Log P: 2.1181524
• Molar Refractivity: 111.0452 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: 2.4
• LOG S: -3.86
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6