2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 647395
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: c1(nnc([nH]1)C)C(NC(=O)c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1nnc([nH]1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N5O3/c1-15(22-25-16(2)26-27-22)24-23(29)20-14-19(30-3)8-9-21(20)31-18-10-12-28(13-11-18)17-6-4-5-7-17/h8-9,14-15,17-18H,4-7,10-13H2,1-3H3,(H,24,29)(H,25,26,27)
• InChIKey: YSLDNOYHYKRLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8492886
• LogD (pH = 7.4): -0.5286645
• Log P: 1.2501539
• Molar Refractivity: 120.869 cm^3
• Polarizability: 45.829002 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -5.07
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 6