2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide

• ChemBase ID: 372113
• Molecular Formular: C25H38N2O4
• Molecular Mass: 430.58022
• Monoisotopic Mass: 430.28315771
• SMILES: c1(C(=O)NC2CC(OCC2)(C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCOC(C1)(C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O4/c1-25(2)17-18(12-15-30-25)26-24(28)22-16-21(29-3)8-9-23(22)31-20-10-13-27(14-11-20)19-6-4-5-7-19/h8-9,16,18-20H,4-7,10-15,17H2,1-3H3,(H,26,28)
• InChIKey: JLIMMAMSMYYYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)-5-methoxybenzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6008892
• LogD (pH = 7.4): 0.71943927
• Log P: 2.7720654
• Molar Refractivity: 122.3563 cm^3
• Polarizability: 47.695473 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -5.24
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5