methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase ID: 517211
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N(C(c1cnccc1)C)(Cc1cc(OCCN2CCOCC2)ccc1)C
• Canonical SMILES: CC(c1cccnc1)N(Cc1cccc(c1)OCCN1CCOCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-18(20-6-4-8-22-16-20)23(2)17-19-5-3-7-21(15-19)26-14-11-24-9-12-25-13-10-24/h3-8,15-16,18H,9-14,17H2,1-2H3
• InChIKey: XJFXTRUTRQARHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC Traditional name: methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[1-(pyridin-3-yl)ethyl]amine
• Synonyms: N-methyl-N-[3-(2-morpholin-4-ylethoxy)benzyl]-1-pyridin-3-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3206617
• LogD (pH = 7.4): 1.563221
• Log P: 2.4804912
• Molar Refractivity: 105.032 cm^3
• Polarizability: 41.137035 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -1.17
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 8