N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxan-4-amine

• ChemBase ID: 501867
• Molecular Formular: C21H41N3O2
• Molecular Mass: 367.56914
• Monoisotopic Mass: 367.31987757
• SMILES: N(CC1N(CCC1)CC)(CC1CCN(CC1)CCOC)C1CCOCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(C1CCOCC1)CC1CCCN1CC
• InChI: InChI=1S/C21H41N3O2/c1-3-23-10-4-5-21(23)18-24(20-8-14-26-15-9-20)17-19-6-11-22(12-7-19)13-16-25-2/h19-21H,3-18H2,1-2H3
• InChIKey: STUAFXWFWARJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxan-4-amine
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxan-4-amine
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -6.10982
• LogD (pH = 7.4): -3.5575652
• Log P: 1.432804
• Molar Refractivity: 109.7551 cm^3
• Polarizability: 43.190323 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: 1.22
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 7