2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(3-methylphenyl)methyl]benzamide

• ChemBase ID: 362146
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccc(c1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34N2O3/c1-19-6-5-7-20(16-19)18-27-26(29)24-17-23(30-2)10-11-25(24)31-22-12-14-28(15-13-22)21-8-3-4-9-21/h5-7,10-11,16-17,21-22H,3-4,8-9,12-15,18H2,1-2H3,(H,27,29)
• InChIKey: GTVXTRZBPFHRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(3-methylbenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.702243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9786772
• LogD (pH = 7.4): 2.299032
• Log P: 4.351622
• Molar Refractivity: 124.4776 cm^3
• Polarizability: 48.040607 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -6.03
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6