N-methyl-4-(piperidin-3-ylmethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 490299
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(N(CCc1c[nH]nc1)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CC1CCCNC1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c1-23(10-8-17-13-21-22-14-17)19(24)18-6-4-15(5-7-18)11-16-3-2-9-20-12-16/h4-7,13-14,16,20H,2-3,8-12H2,1H3,(H,21,22)
• InChIKey: NKFLTBBWCTZLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(piperidin-3-ylmethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: N-methyl-4-(piperidin-3-ylmethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• Synonyms: N-methyl-4-(3-piperidinylmethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.295625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.010915
• LogD (pH = 7.4): -0.44534138
• Log P: 2.2161438
• Molar Refractivity: 97.9298 cm^3
• Polarizability: 36.85455 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.42
• LOG S: -2.79
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6