N-ethyl-1-[(3-methoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 819925
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cn(nc2)C)CC)C1)Cc1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O3/c1-4-24(14-17-11-22-23(2)12-17)21(27)18-8-9-20(26)25(15-18)13-16-6-5-7-19(10-16)28-3/h5-7,10-12,18H,4,8-9,13-15H2,1-3H3
• InChIKey: FTNHBNKGJKIBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(3-methoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-[(3-methoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-ethyl-1-(3-methoxybenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1835593
• LogD (pH = 7.4): 1.1836389
• Log P: 1.1836399
• Molar Refractivity: 118.7975 cm^3
• Polarizability: 41.117992 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -2.63
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7