{1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase ID: 748032
• Molecular Formular: C22H21ClN2O3
• Molecular Mass: 396.86674
• Monoisotopic Mass: 396.12407022
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H21ClN2O3/c23-17-6-2-1-5-16(17)19-8-9-20(28-19)22(27)25-13-10-15(11-14-25)21(26)18-7-3-4-12-24-18/h1-9,12,15,21,26H,10-11,13-14H2
• InChIKey: WDEVPXJRKQHSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: {1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• Synonyms: {1-[5-(2-chlorophenyl)-2-furoyl]-4-piperidinyl}(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0322812
• LogD (pH = 7.4): 3.0809844
• Log P: 3.0816453
• Molar Refractivity: 107.3603 cm^3
• Polarizability: 42.493214 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -5.87
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4