3-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 369221
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-24-10-6-18(16-24)13-21(27)25-11-7-17(8-12-25)4-5-20(26)23-15-19-3-2-9-22-14-19/h2-3,6,9-10,14,16-17H,4-5,7-8,11-13,15H2,1H3,(H,23,26)
• InChIKey: NSAULYQHCKBIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1122395
• LogD (pH = 7.4): 1.1837649
• Log P: 1.1847787
• Molar Refractivity: 105.3693 cm^3
• Polarizability: 40.43195 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -4.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7