N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 719859
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: c12cc(NC(=O)CCC3CCN(Cc4ccc(cc4)OC)CC3)ccc1OCCO2
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H30N2O4/c1-28-21-6-2-19(3-7-21)17-26-12-10-18(11-13-26)4-9-24(27)25-20-5-8-22-23(16-20)30-15-14-29-22/h2-3,5-8,16,18H,4,9-15,17H2,1H3,(H,25,27)
• InChIKey: IAOQHNCNYQKJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22068943
• LogD (pH = 7.4): 1.823986
• Log P: 3.4106865
• Molar Refractivity: 117.8566 cm^3
• Polarizability: 45.311764 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: 4.09
• LOG S: -4.37
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6