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

• ChemBase ID: 494614
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(CN(Cc2cnccc2)C)c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: CN(Cc1ccccc1OCC(CN1CCCCC1)O)Cc1cccnc1
• InChI: InChI=1S/C22H31N3O2/c1-24(15-19-8-7-11-23-14-19)16-20-9-3-4-10-22(20)27-18-21(26)17-25-12-5-2-6-13-25/h3-4,7-11,14,21,26H,2,5-6,12-13,15-18H2,1H3
• InChIKey: CCJYFNZGBLLTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.445131
• LogD (pH = 7.4): 0.8059181
• Log P: 2.5024476
• Molar Refractivity: 109.6432 cm^3
• Polarizability: 42.908123 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -1.7
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9