4-(3-methylpiperidin-1-yl)-3-[2-(1H-pyrazol-1-yl)benzamido]benzamide

• ChemBase ID: 767992
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)c(n2nccc2)cccc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1ccccc1n1cccn1)C(=O)N
• InChI: InChI=1S/C23H25N5O2/c1-16-6-4-12-27(15-16)21-10-9-17(22(24)29)14-19(21)26-23(30)18-7-2-3-8-20(18)28-13-5-11-25-28/h2-3,5,7-11,13-14,16H,4,6,12,15H2,1H3,(H2,24,29)(H,26,30)
• InChIKey: NNHSXJKOJUNOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylpiperidin-1-yl)-3-[2-(1H-pyrazol-1-yl)benzamido]benzamide
• IUPAC Traditional name: 4-(3-methylpiperidin-1-yl)-3-[2-(pyrazol-1-yl)benzamido]benzamide
• Synonyms: 4-(3-methylpiperidin-1-yl)-3-{[2-(1H-pyrazol-1-yl)benzoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.933605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3234174
• LogD (pH = 7.4): 3.3249514
• Log P: 3.3249722
• Molar Refractivity: 120.0738 cm^3
• Polarizability: 44.308544 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.78
• LOG S: -5.37
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5