1-(1,3-benzothiazol-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine

• ChemBase ID: 496155
• Molecular Formular: C14H17N7S
• Molecular Mass: 315.39668
• Monoisotopic Mass: 315.12661458
• SMILES: c1(nc2c(s1)cccc2)N1CCC(NCc2nnn[nH]2)CC1
• Canonical SMILES: n1nnc([nH]1)CNC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H17N7S/c1-2-4-12-11(3-1)16-14(22-12)21-7-5-10(6-8-21)15-9-13-17-19-20-18-13/h1-4,10,15H,5-9H2,(H,17,18,19,20)
• InChIKey: FVQSMDPONBKMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-(1H-tetrazol-5-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0368354
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15144262
• LogD (pH = 7.4): -0.14155124
• Log P: -0.15020685
• Molar Refractivity: 87.3872 cm^3
• Polarizability: 33.259155 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -1.18
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4