2-[4-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 403654
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)COc2ccc(CN(C(Cc3ncccc3)C)C)cc2)CCCC1
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-18(15-20-7-3-4-12-23-20)24(2)16-19-8-10-21(11-9-19)27-17-22(26)25-13-5-6-14-25/h3-4,7-12,18H,5-6,13-17H2,1-2H3
• InChIKey: VKUNRFUIOMVEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: N-methyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-1-pyridin-2-ylpropan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586693
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.76591843
• LogD (pH = 7.4): 0.7395995
• Log P: 2.523022
• Molar Refractivity: 107.3568 cm^3
• Polarizability: 41.887207 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.48
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8