1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 320520
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(nnn(c1)C1CCN(CC1)C/C=C/c1occc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C18H25N5O3/c1-25-13-8-19-18(24)17-14-23(21-20-17)15-6-10-22(11-7-15)9-2-4-16-5-3-12-26-16/h2-5,12,14-15H,6-11,13H2,1H3,(H,19,24)/b4-2+
• InChIKey: HCJBMEXFQORYPH-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.695562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2731884
• LogD (pH = 7.4): 0.41540012
• Log P: 0.85486275
• Molar Refractivity: 110.7382 cm^3
• Polarizability: 37.10511 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.8
• LOG S: -3.59
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7