N-(1-cycloheptylpiperidin-3-yl)-3-acetamidobenzamide

• ChemBase ID: 499602
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(CC(NC(=O)c2cc(NC(=O)C)ccc2)CCC1)C1CCCCCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16(25)22-18-9-6-8-17(14-18)21(26)23-19-10-7-13-24(15-19)20-11-4-2-3-5-12-20/h6,8-9,14,19-20H,2-5,7,10-13,15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: KBAMZWORRQVGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-3-acetamidobenzamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-3-acetamidobenzamide
• Synonyms: 3-(acetylamino)-N-(1-cycloheptyl-3-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33128238
• LogD (pH = 7.4): 1.0580957
• Log P: 3.0133207
• Molar Refractivity: 105.7416 cm^3
• Polarizability: 40.205452 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -4.51
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4