3-[(3-aminopiperidin-1-yl)methyl]-N-[4-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 693161
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(n(ncc1C)CC(C)C)NC(=O)c1cc(CN2CC(N)CCC2)ccc1
• Canonical SMILES: CC(Cn1ncc(c1NC(=O)c1cccc(c1)CN1CCCC(C1)N)C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)12-26-20(16(3)11-23-26)24-21(27)18-7-4-6-17(10-18)13-25-9-5-8-19(22)14-25/h4,6-7,10-11,15,19H,5,8-9,12-14,22H2,1-3H3,(H,24,27)
• InChIKey: POSRNSOGGOVLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 3-[(3-aminopiperidin-1-yl)methyl]-N-[4-methyl-2-(2-methylpropyl)pyrazol-3-yl]benzamide
• Synonyms: 3-[(3-aminopiperidin-1-yl)methyl]-N-(1-isobutyl-4-methyl-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5843543
• LogD (pH = 7.4): 0.7613947
• Log P: 2.9499838
• Molar Refractivity: 122.2373 cm^3
• Polarizability: 42.16883 Å^3
• Polar Surface Area: 76.18 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: 2.1
• LOG S: -3.69
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6