2-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide

• ChemBase ID: 382268
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C(=O)NCC2CN(CCC2)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C18H23N3O2/c1-20-8-4-5-14(13-20)12-19-18(23)16-11-15(6-7-17(16)22)21-9-2-3-10-21/h2-3,6-7,9-11,14,22H,4-5,8,12-13H2,1H3,(H,19,23)
• InChIKey: FJNATCKQHHRSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(pyrrol-1-yl)benzamide
• Synonyms: 2-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.441389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.252576
• LogD (pH = 7.4): 1.3859719
• Log P: 2.4508765
• Molar Refractivity: 101.9367 cm^3
• Polarizability: 35.434803 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -3.37
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4