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

• ChemBase ID: 603397
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: c1(C(=O)NCc2c(cncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccncc1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H33N3O3/c1-18-16-26-12-9-19(18)17-27-25(29)23-15-22(30-2)7-8-24(23)31-21-10-13-28(14-11-21)20-5-3-4-6-20/h7-9,12,15-16,20-21H,3-6,10-11,13-14,17H2,1-2H3,(H,27,29)
• InChIKey: GHXLZSKKHAPJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51473206
• LogD (pH = 7.4): 1.0759994
• Log P: 3.1339498
• Molar Refractivity: 122.3207 cm^3
• Polarizability: 47.13726 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -5.07
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6