5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1-hydroxypropan-2-yl)benzamide

• ChemBase ID: 595128
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: c1(C(=O)NC(CO)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: OCC(NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C20H29ClN2O3/c1-14(13-24)22-20(25)18-12-15(21)6-7-19(18)26-17-8-10-23(11-9-17)16-4-2-3-5-16/h6-7,12,14,16-17,24H,2-5,8-11,13H2,1H3,(H,22,25)
• InChIKey: XERPJXASVLOOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7644825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7645388
• LogD (pH = 7.4): 0.57307315
• Log P: 2.6019166
• Molar Refractivity: 103.8765 cm^3
• Polarizability: 40.343975 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.37
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6