3-{2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 582778
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1n(ccc1)C)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C19H24N2O2/c1-20-12-5-9-18(20)19(23)21-13-3-2-7-16(21)11-10-15-6-4-8-17(22)14-15/h4-6,8-9,12,14,16,22H,2-3,7,10-11,13H2,1H3
• InChIKey: AQZXCLITWCNEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 3-{2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 3-(2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5590236
• LogD (pH = 7.4): 3.5553744
• Log P: 3.5590703
• Molar Refractivity: 92.2245 cm^3
• Polarizability: 34.991726 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.83
• LOG S: -2.46
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4