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

• ChemBase ID: 710798
• Molecular Formular: C21H31N5O5S
• Molecular Mass: 465.56634
• Monoisotopic Mass: 465.20459012
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N5O5S/c1-15(2)22-21(27)18-14-25(24-23-18)12-10-16-7-5-6-11-26(16)32(28,29)17-8-9-19(30-3)20(13-17)31-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,22,27)
• InChIKey: MMWDPKDDLVCWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850225
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7636336
• LogD (pH = 7.4): 1.7636203
• Log P: 1.7636338
• Molar Refractivity: 131.7332 cm^3
• Polarizability: 46.791565 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.19
• LOG S: -4.28
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 5