4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide

• ChemBase ID: 564837
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(CCC(Oc2c(cc(C(=O)NC[C@H](O)C)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NC[C@H](O)C
• InChI: InChI=1S/C21H32N2O4/c1-15(24)14-22-21(25)16-7-8-19(20(13-16)26-2)27-18-9-11-23(12-10-18)17-5-3-4-6-17/h7-8,13,15,17-18,24H,3-6,9-12,14H2,1-2H3,(H,22,25)/t15-/m1/s1
• InChIKey: PEHSKDMEFBRALQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide
• IUPAC Traditional name: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide
• Synonyms: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2R)-2-hydroxypropyl]-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.573742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5227
• LogD (pH = 7.4): -0.17603113
• Log P: 1.8402007
• Molar Refractivity: 105.5349 cm^3
• Polarizability: 40.990307 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -3.91
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7