4-{[1-(but-3-enoyl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide

• ChemBase ID: 684512
• Molecular Formular: C21H27ClN2O3
• Molecular Mass: 390.90368
• Monoisotopic Mass: 390.17102041
• SMILES: N1(C(=O)CC=C)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H27ClN2O3/c1-2-5-20(25)24-12-10-17(11-13-24)27-19-9-8-15(14-18(19)22)21(26)23-16-6-3-4-7-16/h2,8-9,14,16-17H,1,3-7,10-13H2,(H,23,26)
• InChIKey: RQRSERCZBIMNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(but-3-enoyl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide
• IUPAC Traditional name: 4-{[1-(but-3-enoyl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide
• Synonyms: 4-{[1-(3-butenoyl)-4-piperidinyl]oxy}-3-chloro-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.943454
• LogD (pH = 7.4): 2.9434545
• Log P: 2.9434545
• Molar Refractivity: 106.7086 cm^3
• Polarizability: 41.03366 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -5.63
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6