2-(1-methyl-1H-pyrrol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase ID: 379706
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1(cc(cc1)CC(=O)NC1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-22-12-9-18(15-22)14-20(24)21-19-8-5-11-23(16-19)13-10-17-6-3-2-4-7-17/h2-4,6-7,9,12,15,19H,5,8,10-11,13-14,16H2,1H3,(H,21,24)
• InChIKey: XJPIJJGCUBWIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(1-methylpyrrol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-3-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.95505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03051968
• LogD (pH = 7.4): 1.7239532
• Log P: 2.8286312
• Molar Refractivity: 98.3379 cm^3
• Polarizability: 37.90616 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.03
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6