1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 733543
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(CC1)C(CCc1ccc(cc1)O)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(CCc1ccc(cc1)O)C
• InChI: InChI=1S/C21H31N5O3/c1-16(3-4-17-5-7-19(27)8-6-17)25-12-9-18(10-13-25)26-15-20(23-24-26)21(28)22-11-14-29-2/h5-8,15-16,18,27H,3-4,9-14H2,1-2H3,(H,22,28)
• InChIKey: WZMFEEHOVGZIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[3-(4-hydroxyphenyl)-1-methylpropyl]-4-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.331763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3102691
• LogD (pH = 7.4): 0.08584075
• Log P: 1.760276
• Molar Refractivity: 123.7844 cm^3
• Polarizability: 42.751976 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.37
• LOG S: -4.14
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8