N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 791563
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1c(cc(C(=O)NCC)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-3-22-20(26)17-7-8-19(16(2)14-17)23-21(27)25-9-5-4-6-18(25)15-24-10-12-28-13-11-24/h7-8,14,18H,3-6,9-13,15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: LZXFXJBPRUZVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-{4-[(ethylamino)carbonyl]-2-methylphenyl}-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.922894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67301315
• LogD (pH = 7.4): 1.8848019
• Log P: 1.9795858
• Molar Refractivity: 112.0618 cm^3
• Polarizability: 41.968403 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.16
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5