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

• ChemBase ID: 577185
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(NC1CCNC1)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NC1CNCC1
• InChI: InChI=1S/C24H31N3O2/c28-24(26-21-10-14-25-18-21)20-6-8-22(9-7-20)29-23-12-16-27(17-13-23)15-11-19-4-2-1-3-5-19/h1-9,21,23,25H,10-18H2,(H,26,28)
• InChIKey: AAWJTSAONOUKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.833222
• LogD (pH = 7.4): -1.7522204
• Log P: 2.51363
• Molar Refractivity: 116.606 cm^3
• Polarizability: 45.215874 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -4.78
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7