N-{4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}acetamide

• ChemBase ID: 470222
• Molecular Formular: C22H31N5O2S
• Molecular Mass: 429.57884
• Monoisotopic Mass: 429.21984626
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C22H31N5O2S/c1-16(28)23-19-7-5-17(6-8-19)14-27-11-9-18(10-12-27)21-24-25-22(26(21)2)30-15-20-4-3-13-29-20/h5-8,18,20H,3-4,9-15H2,1-2H3,(H,23,28)
• InChIKey: NLOYOBIORMPCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}acetamide
• Synonyms: N-{4-[(4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7384453
• LogD (pH = 7.4): 1.0075487
• Log P: 2.1612449
• Molar Refractivity: 124.4584 cm^3
• Polarizability: 46.510006 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -5.47
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7