1-{1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-3-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 492678
• Molecular Formular: C20H24FN5O3
• Molecular Mass: 401.4346632
• Monoisotopic Mass: 401.18631787
• SMILES: c1(nnn(c1)C1CN(C(=O)/C=C\c2cc(F)ccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)/C=C\c1cccc(c1)F
• InChI: InChI=1S/C20H24FN5O3/c1-29-11-9-22-20(28)18-14-26(24-23-18)17-6-3-10-25(13-17)19(27)8-7-15-4-2-5-16(21)12-15/h2,4-5,7-8,12,14,17H,3,6,9-11,13H2,1H3,(H,22,28)/b8-7-
• InChIKey: KQXIQLFUCJSPOY-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-3-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-3-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(2Z)-3-(3-fluorophenyl)-2-propenoyl]-3-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6466575
• LogD (pH = 7.4): 1.6466389
• Log P: 1.6466585
• Molar Refractivity: 118.0991 cm^3
• Polarizability: 39.70625 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -5.08
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6