1-(carbamoylmethyl)-N-[(5-chloro-2-propoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 701247
• Molecular Formular: C18H26ClN3O3
• Molecular Mass: 367.87034
• Monoisotopic Mass: 367.16626939
• SMILES: C(=O)(NCc1c(ccc(c1)Cl)OCCC)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)C1CCN(CC1)CC(=O)N)Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-2-9-25-16-4-3-15(19)10-14(16)11-21-18(24)13-5-7-22(8-6-13)12-17(20)23/h3-4,10,13H,2,5-9,11-12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: QKNHFGYEHBOTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[(5-chloro-2-propoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[(5-chloro-2-propoxyphenyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(5-chloro-2-propoxybenzyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43467474
• LogD (pH = 7.4): 1.1297467
• Log P: 1.4012312
• Molar Refractivity: 98.1489 cm^3
• Polarizability: 38.203175 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.33
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8