3-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 522123
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H27N3O3/c28-23(26-17-20-9-3-4-13-25-20)19-8-5-10-22(16-19)30-21-11-14-27(15-12-21)24(29)18-6-1-2-7-18/h3-6,8-10,13,16,21H,1-2,7,11-12,14-15,17H2,(H,26,28)
• InChIKey: DWANEZLKYKCUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2332137
• LogD (pH = 7.4): 2.250954
• Log P: 2.2511852
• Molar Refractivity: 115.6292 cm^3
• Polarizability: 44.13777 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -6.1
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6