2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}acetamide

• ChemBase ID: 685272
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C22H28FN3O2/c1-25(2)21(17-6-4-7-18(23)14-17)22(28)24-19-9-11-26(12-10-19)15-16-5-3-8-20(27)13-16/h3-8,13-14,19,21,27H,9-12,15H2,1-2H3,(H,24,28)
• InChIKey: PWZXAKNQNZNSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}acetamide
• Synonyms: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(3-hydroxybenzyl)-4-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2330021
• LogD (pH = 7.4): 1.8184123
• Log P: 2.4264777
• Molar Refractivity: 109.4105 cm^3
• Polarizability: 42.117207 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.43
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6