methyl[2-(oxan-4-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase ID: 687229
• Molecular Formular: C18H30N2OS
• Molecular Mass: 322.5086
• Monoisotopic Mass: 322.20788459
• SMILES: s1c(ccc1CN(CCC1CCOCC1)C)CN1CCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)CCC1CCOCC1
• InChI: InChI=1S/C18H30N2OS/c1-19(11-6-16-7-12-21-13-8-16)14-17-4-5-18(22-17)15-20-9-2-3-10-20/h4-5,16H,2-3,6-15H2,1H3
• InChIKey: KVHNRUMKDZCVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(oxan-4-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: methyl[2-(oxan-4-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-2-(tetrahydro-2H-pyran-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2596135
• LogD (pH = 7.4): -0.1405699
• Log P: 3.0955594
• Molar Refractivity: 95.3299 cm^3
• Polarizability: 37.047348 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -2.47
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7