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

• ChemBase ID: 696686
• Molecular Formular: C22H33N5OS
• Molecular Mass: 415.59532
• Monoisotopic Mass: 415.2405817
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(CC1)C/C=C/c1occc1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C22H33N5OS/c1-25-21(23-24-22(25)29-18-16-26-11-3-2-4-12-26)19-9-14-27(15-10-19)13-5-7-20-8-6-17-28-20/h5-8,17,19H,2-4,9-16,18H2,1H3/b7-5+
• InChIKey: SQWYLBCIYRUILU-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-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)-3-(furan-2-yl)prop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(2E)-3-(2-furyl)-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): -1.9792368
• LogD (pH = 7.4): 1.5118352
• Log P: 3.0441186
• Molar Refractivity: 124.2113 cm^3
• Polarizability: 46.528698 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.31
• LOG S: -4.66
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 8