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

• ChemBase ID: 646067
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H32N2O4/c25-22(23-15-19-2-1-11-26-19)6-4-17-7-9-24(10-8-17)16-18-3-5-20-21(14-18)28-13-12-27-20/h3,5,14,17,19H,1-2,4,6-13,15-16H2,(H,23,25)
• InChIKey: JEJJOYCHDRQMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.79607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96107495
• LogD (pH = 7.4): 0.7769268
• Log P: 1.9693784
• Molar Refractivity: 108.0897 cm^3
• Polarizability: 42.38891 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: 2.69
• LOG S: -3.25
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7