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

• ChemBase ID: 449495
• Molecular Formular: C21H31ClN2O4
• Molecular Mass: 410.93484
• Monoisotopic Mass: 410.19723516
• SMILES: c1(C(=O)NCC(O)COC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: COCC(CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C21H31ClN2O4/c1-27-14-17(25)13-23-21(26)19-12-15(22)6-7-20(19)28-18-8-10-24(11-9-18)16-4-2-3-5-16/h6-7,12,16-18,25H,2-5,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: UEOHAANVNZUNAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.528293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.168351
• LogD (pH = 7.4): 0.16918625
• Log P: 2.1981332
• Molar Refractivity: 110.1714 cm^3
• Polarizability: 42.89554 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -4.5
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7