[(5-chlorothiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase ID: 559970
• Molecular Formular: C19H32ClN3S
• Molecular Mass: 369.99548
• Monoisotopic Mass: 369.20054672
• SMILES: s1c(ccc1CN(CC1CCN(C2CCN(CC2)C)CC1)CC)Cl
• Canonical SMILES: CCN(Cc1ccc(s1)Cl)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H32ClN3S/c1-3-22(15-18-4-5-19(20)24-18)14-16-6-12-23(13-7-16)17-8-10-21(2)11-9-17/h4-5,16-17H,3,6-15H2,1-2H3
• InChIKey: CIVOHOACGRFCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorothiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC Traditional name: [(5-chlorothiophen-2-yl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.84362
• LogD (pH = 7.4): -1.1513313
• Log P: 3.4685855
• Molar Refractivity: 105.9241 cm^3
• Polarizability: 41.64259 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.21
• LOG S: -1.87
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5