N-[4-(1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 388152
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(Cc3nccs3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccs1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H21N5OS/c25-19(15-6-11-23(12-7-15)14-18-20-9-13-26-18)22-16-2-4-17(5-3-16)24-10-1-8-21-24/h1-5,8-10,13,15H,6-7,11-12,14H2,(H,22,25)
• InChIKey: BPZFEBADYXDHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54472566
• LogD (pH = 7.4): 2.0301497
• Log P: 2.2398329
• Molar Refractivity: 104.157 cm^3
• Polarizability: 39.656433 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -4.17
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5