4-[(2S)-2-amino-2-[3-(furan-2-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]phenol

• ChemBase ID: 377176
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(n(nc1c1occc1)C1CCN(CC1)C)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1[C@H](Cc1ccc(cc1)O)N)c1ccco1
• InChI: InChI=1S/C20H25N5O2/c1-24-10-8-15(9-11-24)25-20(22-19(23-25)18-3-2-12-27-18)17(21)13-14-4-6-16(26)7-5-14/h2-7,12,15,17,26H,8-11,13,21H2,1H3/t17-/m0/s1
• InChIKey: LTSIAVRUGGQIDQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-amino-2-[3-(furan-2-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]phenol
• IUPAC Traditional name: 4-[(2S)-2-amino-2-[5-(furan-2-yl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]ethyl]phenol
• Synonyms: 4-{(2S)-2-amino-2-[3-(2-furyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3894954
• LogD (pH = 7.4): 0.044835836
• Log P: 2.068372
• Molar Refractivity: 126.2828 cm^3
• Polarizability: 40.50477 Å^3
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.95
• LOG S: -1.96
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 5