2-(4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase ID: 436327
• Molecular Formular: C18H25FN6O2
• Molecular Mass: 376.4285032
• Monoisotopic Mass: 376.20230229
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCN(CC1)CCCOc1ccc(F)cc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN6O2/c19-15-2-4-16(5-3-15)27-13-1-7-23-9-11-24(12-10-23)18(26)17-14-25(8-6-20)22-21-17/h2-5,14H,1,6-13,20H2
• InChIKey: KZQRARDBNYJWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• Synonyms: 2-[4-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6125154
• LogD (pH = 7.4): -1.648385
• Log P: 0.60091984
• Molar Refractivity: 111.4521 cm^3
• Polarizability: 37.9146 Å^3
• Polar Surface Area: 89.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.45
• LOG S: -2.87
• Polar Surface Area: 89.51 Å^2
• Rotatable Bonds: 8