1-{1-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 822339
• Molecular Formular: C20H24ClN5O2
• Molecular Mass: 401.88986
• Monoisotopic Mass: 401.16185271
• SMILES: c1(nnn(c1)C1CN(C(=O)/C=C/c2c(Cl)cccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)C(=O)/C=C/c1ccccc1Cl)C
• InChI: InChI=1S/C20H24ClN5O2/c1-14(2)22-20(28)18-13-26(24-23-18)16-7-5-11-25(12-16)19(27)10-9-15-6-3-4-8-17(15)21/h3-4,6,8-10,13-14,16H,5,7,11-12H2,1-2H3,(H,22,28)/b10-9+
• InChIKey: KKEYMWBWVMTXAS-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9283588
• LogD (pH = 7.4): 2.9283457
• Log P: 2.9283597
• Molar Refractivity: 120.8114 cm^3
• Polarizability: 41.17172 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -6.15
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4