1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 843128
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc4c(OCCO4)cc3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccc2c(c1)OCCO2)N1CCCC1
• InChI: InChI=1S/C25H30N2O4/c28-25(27-11-3-4-12-27)21-5-1-2-6-22(21)31-20-9-13-26(14-10-20)18-19-7-8-23-24(17-19)30-16-15-29-23/h1-2,5-8,17,20H,3-4,9-16,18H2
• InChIKey: JTZJOXZATSSKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5451572
• LogD (pH = 7.4): 2.2664378
• Log P: 2.7837763
• Molar Refractivity: 119.9551 cm^3
• Polarizability: 46.22115 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -3.97
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5