3-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 406665
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: C(=O)(c1cc(OC2CCN(Cc3ccc(C#C)cc3)CC2)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C24H28N2O3/c1-3-19-7-9-20(10-8-19)18-26-14-11-22(12-15-26)29-23-6-4-5-21(17-23)24(27)25-13-16-28-2/h1,4-10,17,22H,11-16,18H2,2H3,(H,25,27)
• InChIKey: BEZAKORXOBOOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• Synonyms: 3-{[1-(4-ethynylbenzyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.024067633
• LogD (pH = 7.4): 1.7956264
• Log P: 2.74503
• Molar Refractivity: 112.7758 cm^3
• Polarizability: 44.067924 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.64
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8