2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 577490
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C23H28N4O2/c28-18-23(13-6-10-19-8-2-1-3-9-19)14-7-15-26(17-23)22(29)16-27-24-20-11-4-5-12-21(20)25-27/h1-5,8-9,11-12,28H,6-7,10,13-18H2
• InChIKey: ZURITDJDBDZDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]ethanone
• Synonyms: [1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.385054
• LogD (pH = 7.4): 3.3850546
• Log P: 3.3850546
• Molar Refractivity: 123.9808 cm^3
• Polarizability: 44.64728 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -4.71
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7