1-[3-(furan-2-yl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 675365
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1[nH]c(cn1)SCCNC1CCN(c2cc(c3occc3)ccc2)CC1
• Canonical SMILES: C(NC1CCN(CC1)c1cccc(c1)c1ccco1)CSc1cnn[nH]1
• InChI: InChI=1S/C19H23N5OS/c1-3-15(18-5-2-11-25-18)13-17(4-1)24-9-6-16(7-10-24)20-8-12-26-19-14-21-23-22-19/h1-5,11,13-14,16,20H,6-10,12H2,(H,21,22,23)
• InChIKey: JCVHIBHUDDGCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-(furan-2-yl)phenyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-[3-(2-furyl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -3.73
• Polar Surface Area: 69.98 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 7.3703337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.446243
• LogD (pH = 7.4): 0.71924037
• Log P: 0.98813945
• Molar Refractivity: 106.5189 cm^3
• Polarizability: 41.559162 Å^3
• Polar Surface Area: 69.98 Å^2
• Rotatable Bonds: 7