N-methyl-1-(piperidin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 322665
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H26N6OS/c1-23(12-17-20-14-6-2-3-7-16(14)26-17)18(25)15-11-24(22-21-15)10-13-5-4-8-19-9-13/h11,13,19H,2-10,12H2,1H3
• InChIKey: NBJDHUGRKMCFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(piperidin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-1-(piperidin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-1-(piperidin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4664125
• LogD (pH = 7.4): -0.99520576
• Log P: 1.7650304
• Molar Refractivity: 112.8383 cm^3
• Polarizability: 38.44452 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.55
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5