N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-4-yl)propanamide

• ChemBase ID: 730504
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1(nccc1CCC(=O)N(C1CCNCC1)C)C
• Canonical SMILES: CN(C(=O)CCc1ccnn1C)C1CCNCC1
• InChI: InChI=1S/C13H22N4O/c1-16(11-5-8-14-9-6-11)13(18)4-3-12-7-10-15-17(12)2/h7,10-11,14H,3-6,8-9H2,1-2H3
• InChIKey: RQJNFGYOCAHOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-4-yl)propanamide
• IUPAC Traditional name: N-methyl-3-(2-methylpyrazol-3-yl)-N-(piperidin-4-yl)propanamide
• Synonyms: N-methyl-3-(1-methyl-1H-pyrazol-5-yl)-N-piperidin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -3.0035987
• Log P: -0.4683158
• Molar Refractivity: 82.6735 cm^3
• Polarizability: 27.477934 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6886008

供应商提供(Chembridge)

• Log P: -0.37
• LOG S: -2.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1