3-[1-(2-acetylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 501077
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C23H27N3O3/c1-17(27)20-6-2-3-7-21(20)23(29)26-13-10-18(11-14-26)8-9-22(28)25-16-19-5-4-12-24-15-19/h2-7,12,15,18H,8-11,13-14,16H2,1H3,(H,25,28)
• InChIKey: VFPGGSQYTFLZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-acetylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(2-acetylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-[1-(2-acetylbenzoyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3861613
• LogD (pH = 7.4): 1.4576869
• Log P: 1.4587007
• Molar Refractivity: 112.0652 cm^3
• Polarizability: 42.64464 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -4.25
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7