N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide

• ChemBase ID: 664088
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: N1(C(=O)CCc2ccccc2)CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c28-24(26-21-8-9-22-23(18-21)31-17-16-30-22)10-6-20-12-14-27(15-13-20)25(29)11-7-19-4-2-1-3-5-19/h1-5,8-9,18,20H,6-7,10-17H2,(H,26,28)
• InChIKey: NKMXTICSNDPXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-phenylpropanoyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3496873
• LogD (pH = 7.4): 3.3496873
• Log P: 3.3496876
• Molar Refractivity: 120.3749 cm^3
• Polarizability: 46.163555 Å^3
• Polar Surface Area: 67.87 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: 3.08
• LOG S: -5.68
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7