1-(pyridin-3-ylmethyl)-4-[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase ID: 340297
• Molecular Formular: C27H33N5O2S
• Molecular Mass: 491.64822
• Monoisotopic Mass: 491.23549632
• SMILES: C(=O)(c1scnc1)N1CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(c1cncs1)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C27H33N5O2S/c33-27(26-16-29-21-35-26)32-10-2-4-24(19-32)20-34-25-7-5-22(6-8-25)17-30-11-13-31(14-12-30)18-23-3-1-9-28-15-23/h1,3,5-9,15-16,21,24H,2,4,10-14,17-20H2
• InChIKey: MBBUSQCYGNYJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• Synonyms: 1-(3-pyridinylmethyl)-4-(4-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.1869163
• LogD (pH = 7.4): 1.9305384
• Log P: 2.5121562
• Molar Refractivity: 139.6742 cm^3
• Polarizability: 53.60871 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.41
• LOG S: -2.31
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8