({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase ID: 540427
• Molecular Formular: C21H31FN4
• Molecular Mass: 358.4960432
• Monoisotopic Mass: 358.25327523
• SMILES: n1(c(ncc1)C)CCN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(CC1CCCN(C1)CCc1ccc(cc1)F)CCn1ccnc1C
• InChI: InChI=1S/C21H31FN4/c1-18-23-10-13-26(18)15-14-24(2)16-20-4-3-11-25(17-20)12-9-19-5-7-21(22)8-6-19/h5-8,10,13,20H,3-4,9,11-12,14-17H2,1-2H3
• InChIKey: RMRZCOKYVFKADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC Traditional name: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• Synonyms: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.476676
• LogD (pH = 7.4): -0.21062824
• Log P: 2.9049609
• Molar Refractivity: 106.1236 cm^3
• Polarizability: 40.574406 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.24
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8