N,N-diethyl-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 636280
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(nnn(c1)C1CN(Cc2c3c(ncc2)cccc3)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccnc2c1cccc2)CC
• InChI: InChI=1S/C22H28N6O/c1-3-27(4-2)22(29)21-16-28(25-24-21)18-8-7-13-26(15-18)14-17-11-12-23-20-10-6-5-9-19(17)20/h5-6,9-12,16,18H,3-4,7-8,13-15H2,1-2H3
• InChIKey: PAXSXVCSKQOYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-[1-(4-quinolinylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16155617
• LogD (pH = 7.4): 1.5736909
• Log P: 2.7840254
• Molar Refractivity: 125.0796 cm^3
• Polarizability: 44.444168 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.99
• LOG S: -3.01
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4