N-cyclopentyl-1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 697463
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)OCC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H33N5O3/c1-3-31-22-13-17(10-11-21(22)30-2)14-27-12-6-9-19(15-27)28-16-20(25-26-28)23(29)24-18-7-4-5-8-18/h10-11,13,16,18-19H,3-9,12,14-15H2,1-2H3,(H,24,29)
• InChIKey: BOWXDIJJWYQIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-[1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834044
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9156238
• LogD (pH = 7.4): 2.6174214
• Log P: 3.085246
• Molar Refractivity: 130.8526 cm^3
• Polarizability: 45.83241 Å^3
• Polar Surface Area: 81.51 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: 2.83
• LOG S: -4.93
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5