N-(pyridin-2-ylmethyl)-1-(quinoline-3-carbonyl)piperazine-2-carboxamide

• ChemBase ID: 481003
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)NCc1ccccn1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(25-13-17-6-3-4-8-23-17)19-14-22-9-10-26(19)21(28)16-11-15-5-1-2-7-18(15)24-12-16/h1-8,11-12,19,22H,9-10,13-14H2,(H,25,27)
• InChIKey: FSZHESUTDKNJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-1-(quinoline-3-carbonyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-1-(quinoline-3-carbonyl)piperazine-2-carboxamide
• Synonyms: N-(2-pyridinylmethyl)-1-(3-quinolinylcarbonyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.309221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0032603
• LogD (pH = 7.4): 0.42130816
• Log P: 0.5879102
• Molar Refractivity: 104.0888 cm^3
• Polarizability: 41.52643 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: -1.7
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4