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

• ChemBase ID: 473418
• Molecular Formular: C13H23N5S
• Molecular Mass: 281.42022
• Monoisotopic Mass: 281.16741676
• SMILES: n1n(cc(n1)CNC)C1CCN(CC1)C1CCSC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C13H23N5S/c1-14-8-11-9-18(16-15-11)12-2-5-17(6-3-12)13-4-7-19-10-13/h9,12-14H,2-8,10H2,1H3
• InChIKey: WUCGPZSQTXHKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[1-(thiolan-3-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC Traditional name: methyl({1-[1-(thiolan-3-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• Synonyms: N-methyl-1-{1-[1-(tetrahydro-3-thienyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.3729587
• LogD (pH = 7.4): -2.1136491
• Log P: 0.3236499
• Molar Refractivity: 91.237 cm^3
• Polarizability: 31.089758 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.78
• LOG S: 0.42
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4