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

• ChemBase ID: 402111
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)OCC)CC1)C(=O)NC1CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N5O3/c1-3-29-20-12-15(4-7-19(20)28-2)13-25-10-8-17(9-11-25)26-14-18(23-24-26)21(27)22-16-5-6-16/h4,7,12,14,16-17H,3,5-6,8-11,13H2,1-2H3,(H,22,27)
• InChIKey: BIUAAYNBJJWUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6998199
• LogD (pH = 7.4): 1.0607674
• Log P: 1.7387059
• Molar Refractivity: 121.8714 cm^3
• Polarizability: 42.158375 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: 1.09
• LOG S: -4.28
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5