1-(carbamoylmethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-4-carboxamide

• ChemBase ID: 388052
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(c(c(cn1)C(NC(=O)C1CCN(CC(=O)N)CC1)C)C)c1c(C)cccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-14-6-4-5-7-19(14)26-16(3)18(12-23-26)15(2)24-21(28)17-8-10-25(11-9-17)13-20(22)27/h4-7,12,15,17H,8-11,13H2,1-3H3,(H2,22,27)(H,24,28)
• InChIKey: OLYRWTMDUFROLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.336613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54509586
• LogD (pH = 7.4): 1.019418
• Log P: 1.2909036
• Molar Refractivity: 110.5797 cm^3
• Polarizability: 42.55724 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -3.01
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6