3-(pyrrolidin-1-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 648201
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)N1CCCC1)OC
• InChI: InChI=1S/C19H30N2O3/c1-22-17-12-19(24-3)18(23-2)11-15(17)13-20-8-6-7-16(14-20)21-9-4-5-10-21/h11-12,16H,4-10,13-14H2,1-3H3
• InChIKey: PSJAVFARLIWSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• Synonyms: 3-(1-pyrrolidinyl)-1-(2,4,5-trimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.177462
• LogD (pH = 7.4): -0.109571375
• Log P: 2.3316352
• Molar Refractivity: 96.7616 cm^3
• Polarizability: 37.888786 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.85
• LOG S: -1.04
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 3