N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-3-propanamidobenzamide

• ChemBase ID: 444269
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-3-23(28)25-21-11-7-10-20(18-21)24(29)27(22-13-15-26(2)16-14-22)17-12-19-8-5-4-6-9-19/h4-11,18,22H,3,12-17H2,1-2H3,(H,25,28)
• InChIKey: XVNAKTAKSNEJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-3-propanamidobenzamide
• IUPAC Traditional name: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-3-propanamidobenzamide
• Synonyms: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42554098
• LogD (pH = 7.4): 2.1860776
• Log P: 3.249425
• Molar Refractivity: 119.2384 cm^3
• Polarizability: 45.01141 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7