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

• ChemBase ID: 781076
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(CC(COc2cc(CNCCc3cnccc3)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCc1cccnc1
• InChI: InChI=1S/C21H29N3O3/c25-20(16-24-9-11-26-12-10-24)17-27-21-5-1-3-19(13-21)15-23-8-6-18-4-2-7-22-14-18/h1-5,7,13-14,20,23,25H,6,8-12,15-17H2
• InChIKey: DAIORUWANZIIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0788145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9938033
• LogD (pH = 7.4): -0.8479767
• Log P: 1.3391944
• Molar Refractivity: 106.036 cm^3
• Polarizability: 41.670727 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.29
• LOG S: -1.66
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10