methyl[(4-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 523885
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: N1(C(=O)c2ncccc2)CC(COc2ccc(CN(Cc3nccs3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C24H28N4O2S/c1-27(17-23-26-12-14-31-23)15-19-7-9-21(10-8-19)30-18-20-5-4-13-28(16-20)24(29)22-6-2-3-11-25-22/h2-3,6-12,14,20H,4-5,13,15-18H2,1H3
• InChIKey: NVVPHIWVAOYVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7478898
• LogD (pH = 7.4): 2.9091344
• Log P: 2.9916139
• Molar Refractivity: 122.795 cm^3
• Polarizability: 47.276737 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -3.79
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8