N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclopent-1-ene-1-carboxamide

• ChemBase ID: 707417
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)C1=CCCC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1=CCCC1)C
• InChI: InChI=1S/C22H32N2O2/c1-23(22(25)20-5-3-4-6-20)17-19-12-15-24(16-13-19)14-11-18-7-9-21(26-2)10-8-18/h5,7-10,19H,3-4,6,11-17H2,1-2H3
• InChIKey: BKEKSQOXMMRGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclopent-1-ene-1-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclopent-1-ene-1-carboxamide
• Synonyms: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1-cyclopentene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.04536376
• LogD (pH = 7.4): 1.6054612
• Log P: 3.279255
• Molar Refractivity: 107.8363 cm^3
• Polarizability: 41.43736 Å^3
• Polar Surface Area: 32.78 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: 3.77
• LOG S: -3.52
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6