2,4-dimethyl-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 608493
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCCn2nccc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCCn1cccn1
• InChI: InChI=1S/C26H33N5O/c1-20-5-10-25(21(2)19-20)26(32)29-23-6-8-24(9-7-23)30-17-11-22(12-18-30)27-13-3-15-31-16-4-14-28-31/h4-10,14,16,19,22,27H,3,11-13,15,17-18H2,1-2H3,(H,29,32)
• InChIKey: YRUIAVFOZRFDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-[4-(4-{[3-(pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2,4-dimethyl-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8949364
• LogD (pH = 7.4): 1.3197355
• Log P: 4.133316
• Molar Refractivity: 144.1167 cm^3
• Polarizability: 49.468197 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.49
• LOG S: -6.46
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8