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

• ChemBase ID: 735443
• Molecular Formular: C19H26FN7O
• Molecular Mass: 387.4544432
• Monoisotopic Mass: 387.21828671
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(C2CN(c3ccc(cc3)F)CC2)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)C1CCN(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN7O/c20-14-1-3-16(4-2-14)26-10-7-18(13-26)25-8-5-17(6-9-25)27-12-15(23-24-27)11-22-19(21)28/h1-4,12,17-18H,5-11,13H2,(H3,21,22,28)
• InChIKey: AEQMBZZJMVTFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC Traditional name: (1-{1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methylurea
• Synonyms: N-[(1-{1-[1-(4-fluorophenyl)-3-pyrrolidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.343291
• LogD (pH = 7.4): -0.6658698
• Log P: 0.7402461
• Molar Refractivity: 116.1418 cm^3
• Polarizability: 39.29573 Å^3
• Polar Surface Area: 92.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -3.16
• Polar Surface Area: 92.31 Å^2
• Rotatable Bonds: 5