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

• ChemBase ID: 591974
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H31N5O3/c1-15-12-20(29-3)16(2)11-17(15)13-25-8-5-18(6-9-25)26-14-19(23-24-26)21(28)22-7-4-10-27/h11-12,14,18,27H,4-10,13H2,1-3H3,(H,22,28)
• InChIKey: PQIXGHVBKMHFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5233355
• LogD (pH = 7.4): 0.19433776
• Log P: 1.4707052
• Molar Refractivity: 124.6885 cm^3
• Polarizability: 42.67328 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.18
• LOG S: -4.14
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7