N-(3-cyclopentaneamidophenyl)-3-methoxypiperidine-1-carboxamide

• ChemBase ID: 499090
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(=O)(N1CC(OC)CCC1)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-17-10-5-11-22(13-17)19(24)21-16-9-4-8-15(12-16)20-18(23)14-6-2-3-7-14/h4,8-9,12,14,17H,2-3,5-7,10-11,13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: NMBQCQUKEBVBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopentaneamidophenyl)-3-methoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-(3-cyclopentaneamidophenyl)-3-methoxypiperidine-1-carboxamide
• Synonyms: N-{3-[(cyclopentylcarbonyl)amino]phenyl}-3-methoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6499958
• LogD (pH = 7.4): 2.6499949
• Log P: 2.6499958
• Molar Refractivity: 99.11 cm^3
• Polarizability: 37.04228 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.33
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4