N-(2-hydroxyethyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 396235
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2C)OC)C)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H29N5O3/c1-14-10-19(28-3)15(2)9-16(14)11-24-7-4-5-17(12-24)25-13-18(22-23-25)20(27)21-6-8-26/h9-10,13,17,26H,4-8,11-12H2,1-3H3,(H,21,27)
• InChIKey: RMZRCOBPCWUAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-[1-(4-methoxy-2,5-dimethylbenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693626
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9139222
• LogD (pH = 7.4): 0.852208
• Log P: 1.8681484
• Molar Refractivity: 119.6023 cm^3
• Polarizability: 40.836956 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.47
• LOG S: -3.79
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6