N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 483080
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: n1(c(nnc1)SCCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C20H27N5O2S/c1-24-15-22-23-20(24)28-13-11-21-19(27)17-9-10-18(26)25(14-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,21,27)
• InChIKey: LBCGUUQBTOMYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3408457
• LogD (pH = 7.4): 1.3409791
• Log P: 1.3409808
• Molar Refractivity: 113.1211 cm^3
• Polarizability: 42.649364 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -4.48
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9