2-(3-methoxyphenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 684265
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H27NO3/c1-21-11-5-8-15-7-4-10-19(14-15)18(20)13-16-6-3-9-17(12-16)22-2/h3,6,9,12,15H,4-5,7-8,10-11,13-14H2,1-2H3
• InChIKey: XGLQOSHMJVEJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethanone
• Synonyms: 1-[(3-methoxyphenyl)acetyl]-3-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4046564
• LogD (pH = 7.4): 2.4046566
• Log P: 2.4046566
• Molar Refractivity: 87.9399 cm^3
• Polarizability: 34.270542 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: 2.54
• LOG S: -3.6
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7