3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase ID: 355118
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C24H28N2O4/c1-17-5-4-6-19(15-17)25-23(27)10-9-18-11-13-26(14-12-18)24(28)22-16-29-20-7-2-3-8-21(20)30-22/h2-8,15,18,22H,9-14,16H2,1H3,(H,25,27)
• InChIKey: NNFRFOKLIKWDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4707315
• LogD (pH = 7.4): 3.4707294
• Log P: 3.4707315
• Molar Refractivity: 115.3374 cm^3
• Polarizability: 44.248775 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -5.04
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5