4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,4,5-trimethylphenyl)methyl]piperidine

• ChemBase ID: 739164
• Molecular Formular: C26H34N2O2
• Molecular Mass: 406.56036
• Monoisotopic Mass: 406.26202834
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3cc(c(cc3C)C)C)CC2)cc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C26H34N2O2/c1-19-16-21(3)23(17-20(19)2)18-27-14-10-25(11-15-27)30-24-8-6-22(7-9-24)26(29)28-12-4-5-13-28/h6-9,16-17,25H,4-5,10-15,18H2,1-3H3
• InChIKey: VYHBIFJXIQNZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,4,5-trimethylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,4,5-trimethylphenyl)methyl]piperidine
• Synonyms: 4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-(2,4,5-trimethylbenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6920738
• LogD (pH = 7.4): 3.3487294
• Log P: 4.810908
• Molar Refractivity: 124.1213 cm^3
• Polarizability: 47.219406 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.7
• LOG S: -5.31
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5