2-[1-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase ID: 539515
• Molecular Formular: C16H25N5O2S2
• Molecular Mass: 383.532
• Monoisotopic Mass: 383.14496707
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(Cn2nnc(c2)C(N)(C)C)CCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C16H25N5O2S2/c1-12-6-7-15(24-12)25(22,23)21-8-4-5-13(10-21)9-20-11-14(18-19-20)16(2,3)17/h6-7,11,13H,4-5,8-10,17H2,1-3H3
• InChIKey: HEAQJXZVPUIAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC Traditional name: 2-(1-{[1-(5-methylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• Synonyms: 2-[1-({1-[(5-methyl-2-thienyl)sulfonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6329802
• LogD (pH = 7.4): 0.8454355
• Log P: 2.186722
• Molar Refractivity: 109.9903 cm^3
• Polarizability: 38.99522 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -2.35
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4