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

• ChemBase ID: 658064
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H30N2O4/c1-15(14-24-2)22-9-7-16(8-10-22)3-6-20(23)21-17-4-5-18-19(13-17)26-12-11-25-18/h4-5,13,15-16H,3,6-12,14H2,1-2H3,(H,21,23)
• InChIKey: CYXSCWDAWIYKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1846949
• LogD (pH = 7.4): 0.057848573
• Log P: 2.2134843
• Molar Refractivity: 102.2431 cm^3
• Polarizability: 39.426716 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -3.43
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6