2-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 489537
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C(=O)(N1CC(COc2ccc(cc2)OC)CCC1)c1c(C#N)cccc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C21H22N2O3/c1-25-18-8-10-19(11-9-18)26-15-16-5-4-12-23(14-16)21(24)20-7-3-2-6-17(20)13-22/h2-3,6-11,16H,4-5,12,14-15H2,1H3
• InChIKey: RHKFJSOYUNQROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 2-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1240318
• LogD (pH = 7.4): 3.1240318
• Log P: 3.1240318
• Molar Refractivity: 99.818 cm^3
• Polarizability: 38.100246 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.85
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 5