N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-cyanopiperidine-1-carboxamide

• ChemBase ID: 691105
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cc(C(=O)N2CCOCC2)ccc1Cl
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1cc(ccc1Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H21ClN4O3/c19-15-4-3-14(17(24)22-6-8-26-9-7-22)10-16(15)21-18(25)23-5-1-2-13(11-20)12-23/h3-4,10,13H,1-2,5-9,12H2,(H,21,25)
• InChIKey: KKZWSGDEUNGBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-cyanopiperidine-1-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-cyanopiperidine-1-carboxamide
• Synonyms: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-3-cyanopiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.906834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2952662
• LogD (pH = 7.4): 1.2952535
• Log P: 1.2952664
• Molar Refractivity: 99.3494 cm^3
• Polarizability: 36.813133 Å^3
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: -3.08
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 2