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

• ChemBase ID: 822180
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n1nc2c(n1CCCNC(=O)C1CN(C(=O)CC1)CCc1ncccc1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C22H26N6O2/c29-21-10-9-17(16-27(21)15-11-18-6-3-4-12-23-18)22(30)24-13-5-14-28-20-8-2-1-7-19(20)25-26-28/h1-4,6-8,12,17H,5,9-11,13-16H2,(H,24,30)
• InChIKey: HGXOHRBXXWIZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.405442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97872204
• LogD (pH = 7.4): 1.0221148
• Log P: 1.0226992
• Molar Refractivity: 123.3638 cm^3
• Polarizability: 44.40829 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.01
• LOG S: -4.04
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 8