methyl[3-(oxolan-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase ID: 535210
• Molecular Formular: C19H32N2OS
• Molecular Mass: 336.53518
• Monoisotopic Mass: 336.22353465
• SMILES: s1c(ccc1CN(CCCC1OCCC1)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)CCCC1CCCO1
• InChI: InChI=1S/C19H32N2OS/c1-20(11-5-7-17-8-6-14-22-17)15-18-9-10-19(23-18)16-21-12-3-2-4-13-21/h9-10,17H,2-8,11-16H2,1H3
• InChIKey: DKBJBSBPQYZTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(oxolan-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: methyl[3-(oxolan-2-yl)propyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}-3-(tetrahydrofuran-2-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5035005
• LogD (pH = 7.4): 0.69267255
• Log P: 3.7476377
• Molar Refractivity: 99.7241 cm^3
• Polarizability: 38.890785 Å^3
• Polar Surface Area: 15.71 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: 2.96
• LOG S: -3.17
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 8