1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 692447
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3ccc(C#CCCO)cc3)CCC2)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H28N4O2/c31-17-2-1-6-21-10-12-22(13-11-21)19-29-15-4-7-23(20-29)26(32)28-24-8-3-9-25(18-24)30-16-5-14-27-30/h3,5,8-14,16,18,23,31H,2,4,7,15,17,19-20H2,(H,28,32)
• InChIKey: ITNJZGBIMKEQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5322944
• LogD (pH = 7.4): 2.183993
• Log P: 3.6589365
• Molar Refractivity: 126.6704 cm^3
• Polarizability: 48.773018 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.58
• LOG S: -5.84
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8