2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxy-3-methoxypropyl)-5-methoxybenzamide

• ChemBase ID: 322680
• Molecular Formular: C22H34N2O5
• Molecular Mass: 406.51576
• Monoisotopic Mass: 406.2467722
• SMILES: c1(C(=O)NCC(O)COC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COCC(CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C22H34N2O5/c1-27-15-17(25)14-23-22(26)20-13-19(28-2)7-8-21(20)29-18-9-11-24(12-10-18)16-5-3-4-6-16/h7-8,13,16-18,25H,3-6,9-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: PUUFEADQQXEYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxy-3-methoxypropyl)-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxy-3-methoxypropyl)-5-methoxybenzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-hydroxy-3-methoxypropyl)-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9365506
• LogD (pH = 7.4): -0.61625856
• Log P: 1.4364172
• Molar Refractivity: 111.8298 cm^3
• Polarizability: 43.537395 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -3.65
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7