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

• ChemBase ID: 817638
• Molecular Formular: C18H25ClN2OS
• Molecular Mass: 352.9219
• Monoisotopic Mass: 352.13761211
• SMILES: s1c(ccc1CN(CC1CCN(Cc2oc(cc2)C)CC1)C)Cl
• Canonical SMILES: CN(Cc1ccc(s1)Cl)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H25ClN2OS/c1-14-3-4-16(22-14)12-21-9-7-15(8-10-21)11-20(2)13-17-5-6-18(19)23-17/h3-6,15H,7-13H2,1-2H3
• InChIKey: RCUAVRWAUSOUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorothiophen-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: [(5-chlorothiophen-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• Synonyms: 1-(5-chloro-2-thienyl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2178907
• LogD (pH = 7.4): 1.0008045
• Log P: 4.0692525
• Molar Refractivity: 97.8776 cm^3
• Polarizability: 38.0198 Å^3
• Polar Surface Area: 19.62 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: 4.52
• LOG S: -3.37
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 6