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

• ChemBase ID: 826059
• Molecular Formular: C20H28ClN3O3
• Molecular Mass: 393.90762
• Monoisotopic Mass: 393.18191945
• SMILES: N1(C(=O)CNC)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H28ClN3O3/c1-22-13-19(25)24-10-8-16(9-11-24)27-18-7-6-14(12-17(18)21)20(26)23-15-4-2-3-5-15/h6-7,12,15-16,22H,2-5,8-11,13H2,1H3,(H,23,26)
• InChIKey: NPUZTSUSGFOPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[2-(methylamino)acetyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[2-(methylamino)acetyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-{[1-(N-methylglycyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3651185
• LogD (pH = 7.4): 0.18634365
• Log P: 1.6107885
• Molar Refractivity: 105.5709 cm^3
• Polarizability: 40.9726 Å^3
• Polar Surface Area: 70.67 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: 2.59
• LOG S: -4.28
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6