3-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]phenol

• ChemBase ID: 560628
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: c1(C(=O)N2CCC(c3cc(O)ccc3)CC2)cc(c[nH]1)Cl
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1[nH]cc(c1)Cl
• InChI: InChI=1S/C16H17ClN2O2/c17-13-9-15(18-10-13)16(21)19-6-4-11(5-7-19)12-2-1-3-14(20)8-12/h1-3,8-11,18,20H,4-7H2
• InChIKey: DEQVGLCVMAQHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]phenol
• IUPAC Traditional name: 3-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]phenol
• Synonyms: 3-{1-[(4-chloro-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8427439
• LogD (pH = 7.4): 2.838994
• Log P: 2.842792
• Molar Refractivity: 83.1374 cm^3
• Polarizability: 31.443726 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.2
• LOG S: -1.87
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2