1-{2-[1-(4-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 687163
• Molecular Formular: C20H29N5O4S
• Molecular Mass: 435.54036
• Monoisotopic Mass: 435.19402543
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N5O4S/c1-15(2)21-20(26)19-14-24(23-22-19)13-11-16-6-4-5-12-25(16)30(27,28)18-9-7-17(29-3)8-10-18/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,21,26)
• InChIKey: ZOLRQSRTFOKHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(4-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-{2-[1-(4-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-(2-{1-[(4-methoxyphenyl)sulfonyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850225
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9213048
• LogD (pH = 7.4): 1.9212915
• Log P: 1.9213052
• Molar Refractivity: 125.27 cm^3
• Polarizability: 44.244694 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.49
• LOG S: -4.26
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 5