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

• ChemBase ID: 594470
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N(CC(COc1cc(CNCc2cnccc2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCc1cccnc1
• InChI: InChI=1S/C23H33N3O2/c1-26(21-9-3-2-4-10-21)17-22(27)18-28-23-11-5-7-19(13-23)14-25-16-20-8-6-12-24-15-20/h5-8,11-13,15,21-22,25,27H,2-4,9-10,14,16-18H2,1H3
• InChIKey: NPBSKIZHLFYBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.189386
• LogD (pH = 7.4): -0.42633605
• Log P: 3.0683043
• Molar Refractivity: 113.2207 cm^3
• Polarizability: 44.752705 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: 2.4
• LOG S: -3.0
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10