1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 313948
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2c3OCOc3ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc2c1OCO2)C(=O)N1CCCC1
• InChI: InChI=1S/C25H30N2O5/c1-29-20-7-8-21(25(28)27-11-2-3-12-27)23(15-20)32-19-9-13-26(14-10-19)16-18-5-4-6-22-24(18)31-17-30-22/h4-8,15,19H,2-3,9-14,16-17H2,1H3
• InChIKey: YYFUJJVWTKVPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.67564
• LogD (pH = 7.4): 2.34044
• Log P: 2.7362058
• Molar Refractivity: 121.2278 cm^3
• Polarizability: 46.9043 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.9
• LOG S: -3.31
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 5