3-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase ID: 581894
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C(=O)(c1cc(OC2CCN(CC=C(C)C)CC2)ccc1)NCCc1ccccc1
• Canonical SMILES: CC(=CCN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C25H32N2O2/c1-20(2)12-16-27-17-13-23(14-18-27)29-24-10-6-9-22(19-24)25(28)26-15-11-21-7-4-3-5-8-21/h3-10,12,19,23H,11,13-18H2,1-2H3,(H,26,28)
• InChIKey: GDRKQZBCQPPYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• Synonyms: 3-{[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4155884
• LogD (pH = 7.4): 3.1668081
• Log P: 4.2910776
• Molar Refractivity: 120.4332 cm^3
• Polarizability: 46.113174 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.92
• LOG S: -6.02
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8