methyl[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 720939
• Molecular Formular: C26H31N3O2S
• Molecular Mass: 449.60824
• Monoisotopic Mass: 449.21369825
• SMILES: C(=O)(N1C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1)c1cnccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C26H31N3O2S/c1-28(20-25-8-5-17-32-25)19-21-9-11-24(12-10-21)31-16-13-23-7-2-3-15-29(23)26(30)22-6-4-14-27-18-22/h4-6,8-12,14,17-18,23H,2-3,7,13,15-16,19-20H2,1H3
• InChIKey: HTTSLYOTUZRYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: methyl[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: N-methyl-1-(4-{2-[1-(3-pyridinylcarbonyl)-2-piperidinyl]ethoxy}phenyl)-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.400438
• LogD (pH = 7.4): 3.1630387
• Log P: 4.2464595
• Molar Refractivity: 130.0479 cm^3
• Polarizability: 49.98698 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -4.33
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9