1-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 667963
• Molecular Formular: C24H29F2N3O2
• Molecular Mass: 429.5027664
• Monoisotopic Mass: 429.22278362
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c(c(F)ccc4)F)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C24H29F2N3O2/c25-22-5-1-3-18(23(22)26)15-27-19-10-13-28(14-11-19)20-8-6-17(7-9-20)24(31)29-12-2-4-21(30)16-29/h1,3,5-9,19,21,27,30H,2,4,10-16H2
• InChIKey: OBEJSHXSVZOQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• Synonyms: 1-(4-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}benzoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15068296
• LogD (pH = 7.4): 1.4189684
• Log P: 2.80838
• Molar Refractivity: 118.0637 cm^3
• Polarizability: 44.177658 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -6.14
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5