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

• ChemBase ID: 358445
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H31N5O3/c1-15-16(2)20(29-3)6-5-17(15)13-25-10-7-18(8-11-25)26-14-19(23-24-26)21(28)22-9-4-12-27/h5-6,14,18,27H,4,7-13H2,1-3H3,(H,22,28)
• InChIKey: DWHAKEPCYYHBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7245865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5257299
• LogD (pH = 7.4): 0.19105846
• Log P: 1.4707052
• Molar Refractivity: 124.6885 cm^3
• Polarizability: 42.673508 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: 1.13
• LOG S: -3.92
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7