N-(4-methyl-3-propanamidophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 663719
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1CC(CN2CCOCC2)CCC1)Nc1cc(NC(=O)CC)c(cc1)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-3-20(26)23-19-13-18(7-6-16(19)2)22-21(27)25-8-4-5-17(15-25)14-24-9-11-28-12-10-24/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: VTARIMREACVTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-propanamidophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-methyl-3-propanamidophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-[4-methyl-3-(propionylamino)phenyl]-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18340361
• LogD (pH = 7.4): 1.7814116
• Log P: 2.0868936
• Molar Refractivity: 113.167 cm^3
• Polarizability: 42.171566 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: 1.49
• LOG S: -3.31
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5