4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase ID: 623173
• Molecular Formular: C23H30N2O3S
• Molecular Mass: 414.5609
• Monoisotopic Mass: 414.19771383
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(s1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N2O3S/c1-17-5-7-20(29-17)16-24-13-9-18(10-14-24)28-22-15-19(27-2)6-8-21(22)23(26)25-11-3-4-12-25/h5-8,15,18H,3-4,9-14,16H2,1-2H3
• InChIKey: FROFKYIMRFKVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• Synonyms: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(5-methyl-2-thienyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73741543
• LogD (pH = 7.4): 2.4743512
• Log P: 3.6717145
• Molar Refractivity: 117.4071 cm^3
• Polarizability: 44.848503 Å^3
• Polar Surface Area: 42.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -4.34
• Polar Surface Area: 42.01 Å^2