1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 328891
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: C(=O)(C1CN(C/C(=C/C)/C)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: C/C=C(/CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1)\C
• InChI: InChI=1S/C20H25N3OS/c1-3-15(2)11-23-10-4-5-17(12-23)20(24)22-18-8-6-16(7-9-18)19-13-25-14-21-19/h3,6-9,13-14,17H,4-5,10-12H2,1-2H3,(H,22,24)/b15-3+
• InChIKey: VVPZQCFFOAQWLI-CRKCGEKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2E)-2-methylbut-2-en-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2E)-2-methyl-2-buten-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63908625
• LogD (pH = 7.4): 2.1588643
• Log P: 3.906604
• Molar Refractivity: 105.5841 cm^3
• Polarizability: 41.075115 Å^3
• Polar Surface Area: 45.23 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: 4.39
• LOG S: -4.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5