1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 583059
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: C(=O)(c1c(OC2CCN(Cc3c4OCOc4ccc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cccc2c1OCO2)N1CCCCC1
• InChI: InChI=1S/C25H30N2O4/c28-25(27-13-4-1-5-14-27)21-8-2-3-9-22(21)31-20-11-15-26(16-12-20)17-19-7-6-10-23-24(19)30-18-29-23/h2-3,6-10,20H,1,4-5,11-18H2
• InChIKey: XTEZEWQLBIXFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.251514
• LogD (pH = 7.4): 2.9259653
• Log P: 3.338446
• Molar Refractivity: 119.3656 cm^3
• Polarizability: 46.218765 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: 3.43
• LOG S: -3.76
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5