1-(piperidin-1-yl)-3-[2-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 557743
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(CC(COc2c(CNCCc3ccncc3)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1ccncc1
• InChI: InChI=1S/C22H31N3O2/c26-21(17-25-14-4-1-5-15-25)18-27-22-7-3-2-6-20(22)16-24-13-10-19-8-11-23-12-9-19/h2-3,6-9,11-12,21,24,26H,1,4-5,10,13-18H2
• InChIKey: MRUMGGJVKCRLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-3-[2-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(piperidin-1-yl)-3-[2-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-piperidinyl)-3-[2-({[2-(4-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.000157
• LogD (pH = 7.4): -0.76010615
• Log P: 2.408061
• Molar Refractivity: 109.1035 cm^3
• Polarizability: 42.83146 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.51
• LOG S: -2.7
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10