ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 664775
• Molecular Formular: C18H28N4S
• Molecular Mass: 332.50672
• Monoisotopic Mass: 332.20346792
• SMILES: c1(cc(sc1)CN(CCn1nccc1)CC)CN1CCCCC1
• Canonical SMILES: CCN(Cc1scc(c1)CN1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C18H28N4S/c1-2-20(11-12-22-10-6-7-19-22)15-18-13-17(16-23-18)14-21-8-4-3-5-9-21/h6-7,10,13,16H,2-5,8-9,11-12,14-15H2,1H3
• InChIKey: BKYBDOPMWCSVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-ethyl-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2634652
• LogD (pH = 7.4): 1.1333973
• Log P: 3.2056758
• Molar Refractivity: 109.9163 cm^3
• Polarizability: 37.87904 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -3.25
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8