2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide

• ChemBase ID: 490672
• Molecular Formular: C26H33FN2O3
• Molecular Mass: 440.5502232
• Monoisotopic Mass: 440.24752115
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccc(cc1)F)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H33FN2O3/c1-28(18-19-7-9-20(27)10-8-19)26(30)24-17-23(31-2)11-12-25(24)32-22-13-15-29(16-14-22)21-5-3-4-6-21/h7-12,17,21-22H,3-6,13-16,18H2,1-2H3
• InChIKey: ITUXMPUUCVSLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(4-fluorobenzyl)-5-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83185375
• LogD (pH = 7.4): 2.1528096
• Log P: 4.204579
• Molar Refractivity: 124.5495 cm^3
• Polarizability: 47.767548 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -4.67
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6