N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 794395
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1[nH]c(cc1CNC(=O)c1cc(C2CNCCC2)ccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C18H24N4O2/c1-24-12-17-9-16(21-22-17)11-20-18(23)14-5-2-4-13(8-14)15-6-3-7-19-10-15/h2,4-5,8-9,15,19H,3,6-7,10-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: CYFAFWANJIOZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.784952
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.079677
• LogD (pH = 7.4): -1.3371441
• Log P: 1.0341314
• Molar Refractivity: 94.5995 cm^3
• Polarizability: 35.69979 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.12
• LOG S: -2.55
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6