4-[(2-methylpyridin-3-yl)oxy]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-4-carboxamide

• ChemBase ID: 728115
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n12c(nnc1CCC2)CNC(=O)C1(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H24N6O2/c1-13-14(4-2-8-20-13)26-18(6-9-19-10-7-18)17(25)21-12-16-23-22-15-5-3-11-24(15)16/h2,4,8,19H,3,5-7,9-12H2,1H3,(H,21,25)
• InChIKey: PYETZNOQNDYBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyridin-3-yl)oxy]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 4-[(2-methylpyridin-3-yl)oxy]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-4-carboxamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.366693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.7466416
• LogD (pH = 7.4): -3.3949137
• Log P: -1.2116439
• Molar Refractivity: 97.2988 cm^3
• Polarizability: 36.968433 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.37
• LOG S: -1.94
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5