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

• ChemBase ID: 540015
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-27-15-6-2-4-13(10-15)17-16(11-22-23-17)19(26)21-7-9-24-8-3-5-14(12-24)18(20)25/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3,(H2,20,25)(H,21,26)(H,22,23)
• InChIKey: CCAUTGSDWRBFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.756869
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0640695
• LogD (pH = 7.4): -0.29359555
• Log P: 0.5272028
• Molar Refractivity: 103.0171 cm^3
• Polarizability: 40.183285 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -2.97
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 7