1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 848213
• Molecular Formular: C19H24N6O2S
• Molecular Mass: 400.49786
• Monoisotopic Mass: 400.16814504
• SMILES: c1(nnn(c1)C1CCN(Cc2nc3c(s2)cccc3)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H24N6O2S/c26-11-3-8-20-19(27)16-12-25(23-22-16)14-6-9-24(10-7-14)13-18-21-15-4-1-2-5-17(15)28-18/h1-2,4-5,12,14,26H,3,6-11,13H2,(H,20,27)
• InChIKey: ALTDSIYCFOCGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7242365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1476215
• LogD (pH = 7.4): 0.47734278
• Log P: 0.8149261
• Molar Refractivity: 118.5406 cm^3
• Polarizability: 41.921764 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.85
• LOG S: -3.89
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7