[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[3-(methylsulfanyl)propyl]amine

• ChemBase ID: 782064
• Molecular Formular: C20H41N3OS
• Molecular Mass: 371.62404
• Monoisotopic Mass: 371.29703395
• SMILES: N1(C(CN(CC2CCN(CC2)CCOC)CCCSC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)CCCSC
• InChI: InChI=1S/C20H41N3OS/c1-4-23-11-5-7-20(23)18-22(10-6-16-25-3)17-19-8-12-21(13-9-19)14-15-24-2/h19-20H,4-18H2,1-3H3
• InChIKey: BEKDXRAEAQJHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[3-(methylsulfanyl)propyl]amine
• IUPAC Traditional name: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[3-(methylsulfanyl)propyl]amine
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(methylthio)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.1132865
• LogD (pH = 7.4): -2.3164594
• Log P: 2.479854
• Molar Refractivity: 113.1169 cm^3
• Polarizability: 44.45965 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.61
• LOG S: -0.38
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 9