4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase ID: 388097
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: N1(C(=O)C2CC=CCC2)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1)C1CCC=CC1
• InChI: InChI=1S/C27H32N2O3/c30-26(28-18-15-21-7-3-1-4-8-21)22-11-13-24(14-12-22)32-25-16-19-29(20-17-25)27(31)23-9-5-2-6-10-23/h1-5,7-8,11-14,23,25H,6,9-10,15-20H2,(H,28,30)
• InChIKey: GISIHHOBYPWTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• Synonyms: 4-{[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9083047
• LogD (pH = 7.4): 3.9083061
• Log P: 3.9083064
• Molar Refractivity: 127.905 cm^3
• Polarizability: 48.722923 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -6.6
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7