3-chloro-N-cyclopentyl-4-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 616705
• Molecular Formular: C21H31ClN2O3
• Molecular Mass: 394.93544
• Monoisotopic Mass: 394.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C(COC)C)cc1)Cl)NC1CCCC1
• Canonical SMILES: COCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H31ClN2O3/c1-15(14-26-2)24-11-9-18(10-12-24)27-20-8-7-16(13-19(20)22)21(25)23-17-5-3-4-6-17/h7-8,13,15,17-18H,3-6,9-12,14H2,1-2H3,(H,23,25)
• InChIKey: YLJYLLWUGIJYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-{[1-(2-methoxy-1-methylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28525943
• LogD (pH = 7.4): 2.0146236
• Log P: 3.245043
• Molar Refractivity: 108.6277 cm^3
• Polarizability: 42.27647 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -5.03
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6