3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase ID: 399618
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C20H27N5O2S/c1-15-4-3-5-17(12-15)22-18(26)7-6-16-8-10-25(11-9-16)19(27)13-28-20-23-21-14-24(20)2/h3-5,12,14,16H,6-11,13H2,1-2H3,(H,22,26)
• InChIKey: BDTATFVBIYUVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-(1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• Synonyms: N-(3-methylphenyl)-3-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8914064
• LogD (pH = 7.4): 1.8915287
• Log P: 1.8915304
• Molar Refractivity: 115.0822 cm^3
• Polarizability: 42.56404 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -5.46
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7