dimethyl[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase ID: 343277
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(cc(sc1)CN1CCC(Oc2cnccc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C18H25N3OS/c1-20(2)12-15-10-18(23-14-15)13-21-8-5-16(6-9-21)22-17-4-3-7-19-11-17/h3-4,7,10-11,14,16H,5-6,8-9,12-13H2,1-2H3
• InChIKey: HVZPUBPGMGNCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]amine
• Synonyms: N,N-dimethyl-1-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3-thienyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0595348
• LogD (pH = 7.4): 0.48204872
• Log P: 2.2034595
• Molar Refractivity: 95.8606 cm^3
• Polarizability: 37.245567 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -2.59
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6