1-(2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase ID: 838350
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H23N5O3/c19-17(25)13-2-1-8-23(11-13)9-7-20-18(26)16-10-15(21-22-16)12-3-5-14(24)6-4-12/h3-6,10,13,24H,1-2,7-9,11H2,(H2,19,25)(H,20,26)(H,21,22)
• InChIKey: AKMQLKPZNXZXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}ethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-({[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.179054
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.1347654
• LogD (pH = 7.4): -0.36925295
• Log P: 0.134045
• Molar Refractivity: 98.4123 cm^3
• Polarizability: 38.26946 Å^3
• Polar Surface Area: 124.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.48
• LOG S: -1.27
• Polar Surface Area: 124.34 Å^2
• Rotatable Bonds: 6