N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 586909
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(CC2CCNCC2)ccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H28N4O2/c1-24-19(8-11-22-24)18(14-26-2)23-20(25)17-5-3-4-16(13-17)12-15-6-9-21-10-7-15/h3-5,8,11,13,15,18,21H,6-7,9-10,12,14H2,1-2H3,(H,23,25)
• InChIKey: BJTIZICYCMSAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5493455
• LogD (pH = 7.4): -1.0923356
• Log P: 1.6823217
• Molar Refractivity: 114.1623 cm^3
• Polarizability: 39.305626 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.28
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7