2-(pyrrolidin-1-ylmethyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 457221
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: c1(CN2C(CN3CCCC3)CCCC2)c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCCC1CN1CCCC1)OC
• InChI: InChI=1S/C20H32N2O3/c1-23-17-12-19(24-2)18(20(13-17)25-3)15-22-11-5-4-8-16(22)14-21-9-6-7-10-21/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: DYGKSQQVMJNCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• Synonyms: 2-(pyrrolidin-1-ylmethyl)-1-(2,4,6-trimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.73882926
• LogD (pH = 7.4): 0.44157773
• Log P: 2.7762039
• Molar Refractivity: 101.3626 cm^3
• Polarizability: 39.730957 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -2.99
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7