1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-4-(4-fluorophenyl)butan-1-one

• ChemBase ID: 574058
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCCc2ccc(F)cc2)CC1)C(N)(C)C
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H28FN5O/c1-20(2,22)18-14-26(24-23-18)17-10-12-25(13-11-17)19(27)5-3-4-15-6-8-16(21)9-7-15/h6-9,14,17H,3-5,10-13,22H2,1-2H3
• InChIKey: DTMSVCOIZZNBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-4-(4-fluorophenyl)butan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-4-(4-fluorophenyl)butan-1-one
• Synonyms: 2-(1-{1-[4-(4-fluorophenyl)butanoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46987182
• LogD (pH = 7.4): 1.0098822
• Log P: 2.34888
• Molar Refractivity: 114.3394 cm^3
• Polarizability: 39.62037 Å^3
• Polar Surface Area: 77.04 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: 0.41
• LOG S: -2.27
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6