1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 608957
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H27N3O/c1-21-12-10-18(14-21)13-20(24)23-11-6-9-19(16-23)22(2)15-17-7-4-3-5-8-17/h3-5,7-8,10,12,14,19H,6,9,11,13,15-16H2,1-2H3
• InChIKey: FPYCFKXVXSDNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• Synonyms: N-benzyl-N-methyl-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29103813
• LogD (pH = 7.4): 1.4011075
• Log P: 2.763646
• Molar Refractivity: 98.4796 cm^3
• Polarizability: 37.9821 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.23
• LOG S: -2.72
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5