3-chloro-4-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-cyclopentylbenzamide

• ChemBase ID: 580275
• Molecular Formular: C23H29ClN2O3
• Molecular Mass: 416.94096
• Monoisotopic Mass: 416.18667048
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)C1=CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1=CCCC1)NC1CCCC1
• InChI: InChI=1S/C23H29ClN2O3/c24-20-15-17(22(27)25-18-7-3-4-8-18)9-10-21(20)29-19-11-13-26(14-12-19)23(28)16-5-1-2-6-16/h5,9-10,15,18-19H,1-4,6-8,11-14H2,(H,25,27)
• InChIKey: PHKQSARLQRFGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-cyclopentylbenzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-cyclopentylbenzamide
• Synonyms: 3-chloro-4-{[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]oxy}-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6216571
• LogD (pH = 7.4): 3.621659
• Log P: 3.6216593
• Molar Refractivity: 114.9137 cm^3
• Polarizability: 43.98565 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: 4.1
• LOG S: -7.15
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5