2-[(1E)-2-({4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)prop-1-en-1-yl]-4-chlorophenol

• ChemBase ID: 754909
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: n1n(cc(n1)CN)C1CCN(C/C(=C/c2c(ccc(c2)Cl)O)/C)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C18H24ClN5O/c1-13(8-14-9-15(19)2-3-18(14)25)11-23-6-4-17(5-7-23)24-12-16(10-20)21-22-24/h2-3,8-9,12,17,25H,4-7,10-11,20H2,1H3/b13-8+
• InChIKey: OPUMNZDLBDWJBN-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-2-({4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)prop-1-en-1-yl]-4-chlorophenol
• IUPAC Traditional name: 2-[(1E)-2-({4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)prop-1-en-1-yl]-4-chlorophenol
• Synonyms: 2-((1E)-3-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}-2-methyl-1-propen-1-yl)-4-chlorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.981436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9835505
• LogD (pH = 7.4): 0.43589157
• Log P: 1.6070724
• Molar Refractivity: 112.7196 cm^3
• Polarizability: 38.80716 Å^3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -1.61
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5