N-cyclopentyl-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 714487
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)O
• InChI: InChI=1S/C21H29N5O3/c1-29-18-6-7-20(27)15(12-18)13-25-10-8-17(9-11-25)26-14-19(23-24-26)21(28)22-16-4-2-3-5-16/h6-7,12,14,16-17,27H,2-5,8-11,13H2,1H3,(H,22,28)
• InChIKey: LKHYKCSJCLLPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.443952
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9227017
• LogD (pH = 7.4): 0.75478226
• Log P: 1.6209627
• Molar Refractivity: 121.8425 cm^3
• Polarizability: 42.08622 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.46
• LOG S: -4.24
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5