1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 746293
• Molecular Formular: C25H37N5S
• Molecular Mass: 439.65978
• Monoisotopic Mass: 439.27696721
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C25H37N5S/c1-21(19-22-9-5-3-6-10-22)20-30-15-11-23(12-16-30)24-26-27-25(28(24)2)31-18-17-29-13-7-4-8-14-29/h3,5-6,9-10,19,23H,4,7-8,11-18,20H2,1-2H3/b21-19+
• InChIKey: YBQUXEZSCHKQTN-XUTLUUPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5129695
• LogD (pH = 7.4): 1.9807746
• Log P: 4.2272334
• Molar Refractivity: 136.1024 cm^3
• Polarizability: 51.53019 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.72
• LOG S: -5.49
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8