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

• ChemBase ID: 863540
• Molecular Formular: C22H29ClN2O3
• Molecular Mass: 404.93026
• Monoisotopic Mass: 404.18667048
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)/C(=C/C)/C
• Canonical SMILES: C/C=C(/C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)\C
• InChI: InChI=1S/C22H29ClN2O3/c1-3-15(2)22(27)25-12-10-18(11-13-25)28-20-9-8-16(14-19(20)23)21(26)24-17-6-4-5-7-17/h3,8-9,14,17-18H,4-7,10-13H2,1-2H3,(H,24,26)/b15-3+
• InChIKey: WDSWPISLLOUNHV-CRKCGEKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[(2E)-2-methyl-2-butenoyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6408148
• LogD (pH = 7.4): 3.6408165
• Log P: 3.6408165
• Molar Refractivity: 112.1149 cm^3
• Polarizability: 42.87053 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -6.5
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5