3-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 333949
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: N1(C(=O)CCOC)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C18H27NO3/c1-21-12-10-18(20)19-11-4-6-16(14-19)9-8-15-5-3-7-17(13-15)22-2/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: PVFYNEYJYWABDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-methoxy-1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-1-(3-methoxypropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5605638
• LogD (pH = 7.4): 2.560564
• Log P: 2.560564
• Molar Refractivity: 87.7859 cm^3
• Polarizability: 34.19639 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -2.79
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5