1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 586454
• Molecular Formular: C29H36N4O2S
• Molecular Mass: 504.68674
• Monoisotopic Mass: 504.25589741
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)Cc1ccsc1
• InChI: InChI=1S/C29H36N4O2S/c34-29(17-25-9-16-36-23-25)33-11-2-4-27(21-33)22-35-28-7-5-24(6-8-28)19-31-12-14-32(15-13-31)20-26-3-1-10-30-18-26/h1,3,5-10,16,18,23,27H,2,4,11-15,17,19-22H2
• InChIKey: KBHLFAGQZFTFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 1-(3-pyridinylmethyl)-4-(4-{[1-(3-thienylacetyl)-3-piperidinyl]methoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1562959
• LogD (pH = 7.4): 2.8999135
• Log P: 3.4815314
• Molar Refractivity: 145.8389 cm^3
• Polarizability: 56.523045 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.28
• LOG S: -3.43
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9