2-[1-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase ID: 642055
• Molecular Formular: C20H30FN5
• Molecular Mass: 359.4841032
• Monoisotopic Mass: 359.24852421
• SMILES: c1(nnn(c1)CC1CCN(C(Cc2c(F)cccc2)C)CC1)C(N)(C)C
• Canonical SMILES: CC(N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C20H30FN5/c1-15(12-17-6-4-5-7-18(17)21)25-10-8-16(9-11-25)13-26-14-19(23-24-26)20(2,3)22/h4-7,14-16H,8-13,22H2,1-3H3
• InChIKey: FFGOOYSXBNKZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC Traditional name: 2-[1-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]propan-2-amine
• Synonyms: 2-[1-({1-[2-(2-fluorophenyl)-1-methylethyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6750293
• LogD (pH = 7.4): 0.43883008
• Log P: 3.2888186
• Molar Refractivity: 114.7487 cm^3
• Polarizability: 39.76608 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -2.83
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 6