1-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 357656
• Molecular Formular: C21H28N6OS
• Molecular Mass: 412.55162
• Monoisotopic Mass: 412.20453055
• SMILES: c1(nnn(c1)CC1CN(Cc2nc3c(s2)cccc3)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C21H28N6OS/c1-3-26(4-2)21(28)18-14-27(24-23-18)13-16-8-7-11-25(12-16)15-20-22-17-9-5-6-10-19(17)29-20/h5-6,9-10,14,16H,3-4,7-8,11-13,15H2,1-2H3
• InChIKey: IETCTCLVJHOWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5521381
• LogD (pH = 7.4): 2.2950144
• Log P: 2.884518
• Molar Refractivity: 126.496 cm^3
• Polarizability: 44.965965 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.51
• LOG S: -3.16
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5