2-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase ID: 688866
• Molecular Formular: C15H27N5S
• Molecular Mass: 309.47338
• Monoisotopic Mass: 309.19871689
• SMILES: c1(nnn(c1)C1CCN(CC1)C1CCSCC1)C(N)(C)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)C1CCSCC1)(N)C
• InChI: InChI=1S/C15H27N5S/c1-15(2,16)14-11-20(18-17-14)13-3-7-19(8-4-13)12-5-9-21-10-6-12/h11-13H,3-10,16H2,1-2H3
• InChIKey: NOOSUQKYDRIESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC Traditional name: 2-{1-[1-(thian-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• Synonyms: (1-methyl-1-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.104168
• LogD (pH = 7.4): -2.417999
• Log P: 1.1084669
• Molar Refractivity: 100.381 cm^3
• Polarizability: 34.771267 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.39
• LOG S: -0.12
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 3