2-({4-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1,3-benzothiazole

• ChemBase ID: 584061
• Molecular Formular: C20H24N6O2S
• Molecular Mass: 412.50856
• Monoisotopic Mass: 412.16814504
• SMILES: c1(nnn(c1)C1CCN(Cc2nc3c(s2)cccc3)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1nc2c(s1)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H24N6O2S/c27-20(25-9-11-28-12-10-25)17-13-26(23-22-17)15-5-7-24(8-6-15)14-19-21-16-3-1-2-4-18(16)29-19/h1-4,13,15H,5-12,14H2
• InChIKey: AAEOZTMUMAERPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-({4-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-1,3-benzothiazole
• Synonyms: 2-({4-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.51120025
• LogD (pH = 7.4): 1.1132982
• Log P: 1.450244
• Molar Refractivity: 121.3541 cm^3
• Polarizability: 43.108 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.0
• LOG S: -2.22
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4