1-(morpholine-4-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 399906
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C(=O)(N1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N1CCOCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H25N5O3/c26-19(22-17-5-1-6-18(14-17)25-9-3-7-21-25)16-4-2-8-24(15-16)20(27)23-10-12-28-13-11-23/h1,3,5-7,9,14,16H,2,4,8,10-13,15H2,(H,22,26)
• InChIKey: MHALYIRKEPXINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholine-4-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(morpholine-4-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(morpholin-4-ylcarbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0614512
• LogD (pH = 7.4): 1.0615076
• Log P: 1.0615084
• Molar Refractivity: 106.6708 cm^3
• Polarizability: 40.45471 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.81
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3