N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase ID: 794801
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1(ncc(c1)NC(=O)c1ccc(CN2CC(CCC2)C)cc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)NC(=O)c1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-4-3-9-24(11-15)12-16-5-7-17(8-6-16)20(27)23-18-10-22-25(13-18)14-19(26)21-2/h5-8,10,13,15H,3-4,9,11-12,14H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: REIFSFFPJVGAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-{1-[(methylcarbamoyl)methyl]pyrazol-4-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• Synonyms: N-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7417146
• LogD (pH = 7.4): -0.2479881
• Log P: 1.5444431
• Molar Refractivity: 118.4547 cm^3
• Polarizability: 40.16463 Å^3
• Polar Surface Area: 79.26 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: 1.82
• LOG S: -3.45
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6