2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 859847
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H25N5O2/c24-17(12-23-19-15-6-1-2-7-16(15)20-23)22-11-5-8-18(25,14-22)13-21-9-3-4-10-21/h1-2,6-7,25H,3-5,8-14H2
• InChIKey: SJAKPVOTZDAABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6059325
• LogD (pH = 7.4): -1.1955781
• Log P: 0.7286492
• Molar Refractivity: 106.2496 cm^3
• Polarizability: 37.75997 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.41
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4