N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 573056
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n1nc2c(n1CCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c29-22-13-12-19(17-27(22)15-6-9-18-7-2-1-3-8-18)23(30)24-14-16-28-21-11-5-4-10-20(21)25-26-28/h1-5,7-8,10-11,19H,6,9,12-17H2,(H,24,30)
• InChIKey: KTSYYJWYDOQBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5951529
• LogD (pH = 7.4): 2.5951571
• Log P: 2.5951571
• Molar Refractivity: 125.8341 cm^3
• Polarizability: 45.309757 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -4.47
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8